2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide

C22H25ClN5O+ — CID 9361926

IUPAC2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)NCc1ccccc1C[NH+]1CCCC1
InChIInChI=1S/C22H24ClN5O/c1-16-21(26-28(25-16)20-10-6-9-19(23)13-20)22(29)24-14-17-7-2-3-8-18(17)15-27-11-4-5-12-27/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,24,29)/p+1
InChIKeyQIGJNXRSFSTFSQ-UHFFFAOYSA-O
MW410.93 g/mol
LogP2.34
Rot. Bonds6

About 2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide

2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 9361926) has the molecular formula C22H25ClN5O+ and a molecular weight of 410.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID9361926
Molecular FormulaC22H25ClN5O+
Molecular Weight410.93 g/mol
Exact Mass410.17
IUPAC Name2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)NCc1ccccc1C[NH+]1CCCC1
InChIInChI=1S/C22H24ClN5O/c1-16-21(26-28(25-16)20-10-6-9-19(23)13-20)22(29)24-14-17-7-2-3-8-18(17)15-27-11-4-5-12-27/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,24,29)/p+1
InChIKeyQIGJNXRSFSTFSQ-UHFFFAOYSA-O
XLogP2.34
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide (CID 9361926) is 2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)NCc1ccccc1C[NH+]1CCCC1.
What is the InChIKey of 2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is QIGJNXRSFSTFSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24ClN5O/c1-16-21(26-28(25-16)20-10-6-9-19(23)13-20)22(29)24-14-17-7-2-3-8-18(17)15-27-11-4-5-12-27/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,24,29)/p+1.
What are the key properties of 2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide?
2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 410.93 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 9361926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).