prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole

C73H62N14O3S2 — CID 159413146

About prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole

prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole (PubChem CID 159413146) has the molecular formula C73H62N14O3S2 and a molecular weight of 1247.53 g/mol. Its IUPAC name is prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole.

Molecular Properties

• Compound Name: prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole
• PubChem CID: 159413146
• Molecular Formula: C73H62N14O3S2
• Molecular Weight: 1247.53 g/mol
• Exact Mass: 1246.46
• IUPAC Name: prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole
• SMILES: C1=C(c2ncncn2)CCc2ncoc21.CC#Cc1ccccc1.CC#Cc1ccco1.CC#Cc1cccs1.CC#Cc1ccncc1.CC#Cc1cnccn1.CC#Cc1ncccn1.CC#Cc1ncco1.CC#Cc1nccs1.CC#Cc1ncncn1
• InChI: InChI=1S/C10H8N4O.C9H8.C8H7N.2C7H6N2.C7H6O.C7H6S.C6H5N3.C6H5NO.C6H5NS/c1-2-8-9(15-6-14-8)3-7(1)10-12-4-11-5-13-10;1-2-6-9-7-4-3-5-8-9;1-2-3-8-4-6-9-7-5-8;1-2-4-7-8-5-3-6-9-7;1-2-3-7-6-8-4-5-9-7;2*1-2-4-7-5-3-6-8-7;1-2-3-6-8-4-7-5-9-6;2*1-2-3-6-7-4-5-8-6/h3-6H,1-2H2;3-5,7-8H,1H3;4-7H,1H3;3,5-6H,1H3;4-6H,1H3;2*3,5-6H,1H3;4-5H,1H3;2*4-5H,1H3
• InChIKey: LOVGCCVKRWHVBG-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 219.88 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 1
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.53
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole?

The IUPAC name of prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole (CID 159413146) is prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole.

What is the SMILES notation for prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole?

The canonical SMILES for prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole is C1=C(c2ncncn2)CCc2ncoc21.CC#Cc1ccccc1.CC#Cc1ccco1.CC#Cc1cccs1.CC#Cc1ccncc1.CC#Cc1cnccn1.CC#Cc1ncccn1.CC#Cc1ncco1.CC#Cc1nccs1.CC#Cc1ncncn1.

What is the InChIKey of prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole?

The InChIKey is LOVGCCVKRWHVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O.C9H8.C8H7N.2C7H6N2.C7H6O.C7H6S.C6H5N3.C6H5NO.C6H5NS/c1-2-8-9(15-6-14-8)3-7(1)10-12-4-11-5-13-10;1-2-6-9-7-4-3-5-8-9;1-2-3-8-4-6-9-7-5-8;1-2-4-7-8-5-3-6-9-7;1-2-3-7-6-8-4-5-9-7;2*1-2-4-7-5-3-6-8-7;1-2-3-6-8-4-7-5-9-6;2*1-2-3-6-7-4-5-8-6/h3-6H,1-2H2;3-5,7-8H,1H3;4-7H,1H3;3,5-6H,1H3;4-6H,1H3;2*3,5-6H,1H3;4-5H,1H3;2*4-5H,1H3.

What are the key properties of prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole?

prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole has a molecular weight of 1247.53 g/mol, XLogP of 13.13, 1 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-ynylbenzene;2-prop-1-ynylfuran;2-prop-1-ynyl-1,3-oxazole;2-prop-1-ynylpyrazine;4-prop-1-ynylpyridine;2-prop-1-ynylpyrimidine;2-prop-1-ynyl-1,3-thiazole;2-prop-1-ynylthiophene;2-prop-1-ynyl-1,3,5-triazine;6-(1,3,5-triazin-2-yl)-4,5-dihydro-1,3-benzoxazole is sourced from PubChem (CID 159413146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).