1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one

C11H16N4O — CID 116589636

IUPAC1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one
SMILESC#CCNCC(=O)Cc1ncnn1C(C)C
InChIInChI=1S/C11H16N4O/c1-4-5-12-7-10(16)6-11-13-8-14-15(11)9(2)3/h1,8-9,12H,5-7H2,2-3H3
InChIKeyXQSBREYDONMSFS-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.19
Rot. Bonds6

About 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one

1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one (PubChem CID 116589636) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one.

Molecular Properties

Compound Name1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one
PubChem CID116589636
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one
SMILESC#CCNCC(=O)Cc1ncnn1C(C)C
InChIInChI=1S/C11H16N4O/c1-4-5-12-7-10(16)6-11-13-8-14-15(11)9(2)3/h1,8-9,12H,5-7H2,2-3H3
InChIKeyXQSBREYDONMSFS-UHFFFAOYSA-N
XLogP0.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethylamino)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 116591674
4-(cyclopropylamino)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116559456
1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146999
4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one
CID 103023319
1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114981433
3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103447395
1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 116599907
2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 146107348
1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 116600500
3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114029038
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one?
The IUPAC name of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one (CID 116589636) is 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one.
What is the SMILES notation for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one?
The canonical SMILES for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one is C#CCNCC(=O)Cc1ncnn1C(C)C.
What is the InChIKey of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one?
The InChIKey is XQSBREYDONMSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-4-5-12-7-10(16)6-11-13-8-14-15(11)9(2)3/h1,8-9,12H,5-7H2,2-3H3.
What are the key properties of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one?
1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one has a molecular weight of 220.28 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one is sourced from PubChem (CID 116589636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).