4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide

C21H23N9O — CID 171386252

IUPAC4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1cccc2ncnn12)C1CCC(Nc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C21H23N9O/c31-20(22-13-18-7-4-8-19-23-14-24-29(18)19)15-9-11-16(12-10-15)25-21-26-27-28-30(21)17-5-2-1-3-6-17/h1-8,14-16H,9-13H2,(H,22,31)(H,25,26,28)
InChIKeyLERYAIJBTIXRCK-UHFFFAOYSA-N
MW417.48 g/mol
LogP1.99
Rot. Bonds6

About 4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide

4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 171386252) has the molecular formula C21H23N9O and a molecular weight of 417.48 g/mol. Its IUPAC name is 4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide
PubChem CID171386252
Molecular FormulaC21H23N9O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1cccc2ncnn12)C1CCC(Nc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C21H23N9O/c31-20(22-13-18-7-4-8-19-23-14-24-29(18)19)15-9-11-16(12-10-15)25-21-26-27-28-30(21)17-5-2-1-3-6-17/h1-8,14-16H,9-13H2,(H,22,31)(H,25,26,28)
InChIKeyLERYAIJBTIXRCK-UHFFFAOYSA-N
XLogP1.99
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-N-methyl-4-N-(1-phenyltetrazol-5-yl)cyclohexane-1,4-diamine
CID 79110566
N-(1,1-dioxothiolan-3-yl)-1-phenyltetrazol-5-amine
CID 43078771
1-benzyl-N-(1-phenyltetrazol-5-yl)piperidin-1-ium-4-amine
CID 2561113
N-[(3-phenyltriazol-4-yl)methyl]cyclohexanecarboxamide
CID 110874254
1-methyl-5-[(1-phenyltetrazol-5-yl)amino]piperidin-2-one
CID 64670207
N-(3-methoxycyclobutyl)-1-phenyltetrazol-5-amine
CID 113428720
1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide
CID 119071240
N-(2-methyloxan-4-yl)-1-phenyltetrazol-5-amine
CID 103889207
3-pyrazol-1-yl-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)benzamide
CID 163319479
[2-[(1-phenyltetrazol-5-yl)amino]cyclohexyl]methanol
CID 106362209
(3R)-3-N-[(1-phenyltetrazol-5-yl)methyl]piperidine-1,3-dicarboxamide
CID 97126070
trans-(1S,2S)-2-phenyl-N-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]cyclopropane-1-carboxamide
CID 95568786

Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide (CID 171386252) is 4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide is O=C(NCc1cccc2ncnn12)C1CCC(Nc2nnnn2-c2ccccc2)CC1.
What is the InChIKey of 4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is LERYAIJBTIXRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O/c31-20(22-13-18-7-4-8-19-23-14-24-29(18)19)15-9-11-16(12-10-15)25-21-26-27-28-30(21)17-5-2-1-3-6-17/h1-8,14-16H,9-13H2,(H,22,31)(H,25,26,28).
What are the key properties of 4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide?
4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenyltetrazol-5-yl)amino]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 171386252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).