1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride

C20H23Cl2N7O2 — CID 119844776

IUPAC1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cccnc1)c1ccc(NC(=O)c2cn(C3CCNCC3)nn2)cc1
InChIInChI=1S/C20H21N7O2.2ClH/c28-19(24-16-2-1-9-22-12-16)14-3-5-15(6-4-14)23-20(29)18-13-27(26-25-18)17-7-10-21-11-8-17;;/h1-6,9,12-13,17,21H,7-8,10-11H2,(H,23,29)(H,24,28);2*1H
InChIKeyMHTKBGBHTKDHDN-UHFFFAOYSA-N
MW464.36 g/mol
LogP2.95
Rot. Bonds5

About 1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride

1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride (PubChem CID 119844776) has the molecular formula C20H23Cl2N7O2 and a molecular weight of 464.36 g/mol. Its IUPAC name is 1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride
PubChem CID119844776
Molecular FormulaC20H23Cl2N7O2
Molecular Weight464.36 g/mol
Exact Mass463.13
IUPAC Name1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cccnc1)c1ccc(NC(=O)c2cn(C3CCNCC3)nn2)cc1
InChIInChI=1S/C20H21N7O2.2ClH/c28-19(24-16-2-1-9-22-12-16)14-3-5-15(6-4-14)23-20(29)18-13-27(26-25-18)17-7-10-21-11-8-17;;/h1-6,9,12-13,17,21H,7-8,10-11H2,(H,23,29)(H,24,28);2*1H
InChIKeyMHTKBGBHTKDHDN-UHFFFAOYSA-N
XLogP2.95
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide
CID 119844777
1-piperidin-4-yl-N-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carboxamide;dihydrochloride
CID 119828958
N-[4-(cyclopropylcarbamoylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119702447
ethyl 4-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119672434
1-piperidin-4-yl-N-(4-pyridin-4-yloxyphenyl)triazole-4-carboxamide
CID 119867835
N-(3,4-dichlorophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 75419668
methyl 3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119679642
N-(3-phenoxyphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673234
1-piperidin-4-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)triazole-4-carboxamide;dihydrochloride
CID 119839749
N-[4-(3-methylbutanoylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119703611
N-[4-(3-phenylpropyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119769374
N-[3-(1,3-oxazol-5-yl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119399827

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride?
The IUPAC name of 1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride (CID 119844776) is 1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride is Cl.Cl.O=C(Nc1cccnc1)c1ccc(NC(=O)c2cn(C3CCNCC3)nn2)cc1.
What is the InChIKey of 1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride?
The InChIKey is MHTKBGBHTKDHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2.2ClH/c28-19(24-16-2-1-9-22-12-16)14-3-5-15(6-4-14)23-20(29)18-13-27(26-25-18)17-7-10-21-11-8-17;;/h1-6,9,12-13,17,21H,7-8,10-11H2,(H,23,29)(H,24,28);2*1H.
What are the key properties of 1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride?
1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride has a molecular weight of 464.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119844776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).