1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide

C16H21N7O — CID 129489782

IUPAC1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@H]2CCCN(c3ncnc4c3CCCC4)C2)n1
InChIInChI=1S/C16H21N7O/c17-14(24)15-20-10-23(21-15)11-4-3-7-22(8-11)16-12-5-1-2-6-13(12)18-9-19-16/h9-11H,1-8H2,(H2,17,24)/t11-/m0/s1
InChIKeyYMYRHNZNYNUYOR-NSHDSACASA-N
MW327.39 g/mol
LogP0.89
Rot. Bonds3

About 1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide

1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 129489782) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID129489782
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@H]2CCCN(c3ncnc4c3CCCC4)C2)n1
InChIInChI=1S/C16H21N7O/c17-14(24)15-20-10-23(21-15)11-4-3-7-22(8-11)16-12-5-1-2-6-13(12)18-9-19-16/h9-11H,1-8H2,(H2,17,24)/t11-/m0/s1
InChIKeyYMYRHNZNYNUYOR-NSHDSACASA-N
XLogP0.89
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

9-Piperazin-1-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
CID 1448285
N~4~-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N~4~-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 72854321
N~2~,N~2~-dimethyl-N~4~-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 50956374
1,3-Dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine
CID 100662957
4-(5,6,7,8-Tetrahydroquinazolin-4-yl)piperazin-2-one
CID 126851067
7-Methyl-3-[[methyl-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 136559635
N-{[6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}-5,6,7,8-tetrahydroquinazolin-4-amine
CID 126853629
N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 129565585
N-[[(6R)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 129565586
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
CID 131914488
9-(4-Ethylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
CID 1448236
2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]acetamide
CID 25483128

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide (CID 129489782) is 1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn([C@H]2CCCN(c3ncnc4c3CCCC4)C2)n1.
What is the InChIKey of 1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is YMYRHNZNYNUYOR-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N7O/c17-14(24)15-20-10-23(21-15)11-4-3-7-22(8-11)16-12-5-1-2-6-13(12)18-9-19-16/h9-11H,1-8H2,(H2,17,24)/t11-/m0/s1.
What are the key properties of 1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 327.39 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 129489782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).