N-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride

C19H26Cl2N6O2 — CID 154912901

IUPACN-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride
SMILESCCNC(=O)c1ccc(NC(=O)c2cn(CCC3CCCCN3)nn2)cc1Cl.Cl
InChIInChI=1S/C19H25ClN6O2.ClH/c1-2-21-18(27)15-7-6-14(11-16(15)20)23-19(28)17-12-26(25-24-17)10-8-13-5-3-4-9-22-13;/h6-7,11-13,22H,2-5,8-10H2,1H3,(H,21,27)(H,23,28);1H
InChIKeyJQYWLCGYJJLFDC-UHFFFAOYSA-N
MW441.36 g/mol
LogP2.89
Rot. Bonds7

About N-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride

N-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride (PubChem CID 154912901) has the molecular formula C19H26Cl2N6O2 and a molecular weight of 441.36 g/mol. Its IUPAC name is N-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride
PubChem CID154912901
Molecular FormulaC19H26Cl2N6O2
Molecular Weight441.36 g/mol
Exact Mass440.15
IUPAC NameN-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride
SMILESCCNC(=O)c1ccc(NC(=O)c2cn(CCC3CCCCN3)nn2)cc1Cl.Cl
InChIInChI=1S/C19H25ClN6O2.ClH/c1-2-21-18(27)15-7-6-14(11-16(15)20)23-19(28)17-12-26(25-24-17)10-8-13-5-3-4-9-22-13;/h6-7,11-13,22H,2-5,8-10H2,1H3,(H,21,27)(H,23,28);1H
InChIKeyJQYWLCGYJJLFDC-UHFFFAOYSA-N
XLogP2.89
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride (CID 154912901) is N-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride is CCNC(=O)c1ccc(NC(=O)c2cn(CCC3CCCCN3)nn2)cc1Cl.Cl.
What is the InChIKey of N-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is JQYWLCGYJJLFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2.ClH/c1-2-21-18(27)15-7-6-14(11-16(15)20)23-19(28)17-12-26(25-24-17)10-8-13-5-3-4-9-22-13;/h6-7,11-13,22H,2-5,8-10H2,1H3,(H,21,27)(H,23,28);1H.
What are the key properties of N-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride?
N-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 441.36 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 154912901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).