1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole

C9H15N3 — CID 163231941

IUPAC1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole
SMILESC=C(C)c1nc(C(C)C)nn1C
InChIInChI=1S/C9H15N3/c1-6(2)8-10-9(7(3)4)12(5)11-8/h6H,3H2,1-2,4-5H3
InChIKeyNWWNWWCFRZNFOW-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.97
Rot. Bonds2

About 1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole

1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole (PubChem CID 163231941) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole
PubChem CID163231941
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole
SMILESC=C(C)c1nc(C(C)C)nn1C
InChIInChI=1S/C9H15N3/c1-6(2)8-10-9(7(3)4)12(5)11-8/h6H,3H2,1-2,4-5H3
InChIKeyNWWNWWCFRZNFOW-UHFFFAOYSA-N
XLogP1.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 18338551
5-[(Z)-but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 134469053
4-Ethyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 163390480
5-(Difluoromethyl)-1-methyl-3-prop-1-en-2-yl-1,2,4-triazole
CID 169840421
3-(Fluoromethyl)-1-methyl-5-propan-2-yl-1,2,4-triazole
CID 176763673
3-(3,5-Diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746426
3-Prop-1-en-2-yl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 143706140
3-Cyclopropyl-1-methyl-5-propan-2-yl-1,2,4-triazole
CID 18989691
2,6,7-trimethyl-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 20650442
3-Ethyl-1,5-dimethyl-1,2,4-triazole
CID 20791697
5-Tert-butyl-3-ethyl-1-methyl-1,2,4-triazole
CID 57619242
1-Methyl-3,5-di(propan-2-yl)-1,2,4-triazole
CID 58152515

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole?
The IUPAC name of 1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole (CID 163231941) is 1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole is C=C(C)c1nc(C(C)C)nn1C.
What is the InChIKey of 1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole?
The InChIKey is NWWNWWCFRZNFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-6(2)8-10-9(7(3)4)12(5)11-8/h6H,3H2,1-2,4-5H3.
What are the key properties of 1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole?
1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole has a molecular weight of 165.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole is sourced from PubChem (CID 163231941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).