N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide

C24H29ClN6O2 — CID 45482211

IUPACN-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)NCCCCN3CCN(c4ccccc4Cl)CC3)nn2)cc1
InChIInChI=1S/C24H29ClN6O2/c1-33-20-10-8-19(9-11-20)31-18-22(27-28-31)24(32)26-12-4-5-13-29-14-16-30(17-15-29)23-7-3-2-6-21(23)25/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,26,32)
InChIKeyFJCVKWGKIYZTFK-UHFFFAOYSA-N
MW468.99 g/mol
LogP3.26
Rot. Bonds9

About N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide

N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide (PubChem CID 45482211) has the molecular formula C24H29ClN6O2 and a molecular weight of 468.99 g/mol. Its IUPAC name is N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide
PubChem CID45482211
Molecular FormulaC24H29ClN6O2
Molecular Weight468.99 g/mol
Exact Mass468.20
IUPAC NameN-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)NCCCCN3CCN(c4ccccc4Cl)CC3)nn2)cc1
InChIInChI=1S/C24H29ClN6O2/c1-33-20-10-8-19(9-11-20)31-18-22(27-28-31)24(32)26-12-4-5-13-29-14-16-30(17-15-29)23-7-3-2-6-21(23)25/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,26,32)
InChIKeyFJCVKWGKIYZTFK-UHFFFAOYSA-N
XLogP3.26
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide?
The IUPAC name of N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide (CID 45482211) is N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide is COc1ccc(-n2cc(C(=O)NCCCCN3CCN(c4ccccc4Cl)CC3)nn2)cc1.
What is the InChIKey of N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide?
The InChIKey is FJCVKWGKIYZTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O2/c1-33-20-10-8-19(9-11-20)31-18-22(27-28-31)24(32)26-12-4-5-13-29-14-16-30(17-15-29)23-7-3-2-6-21(23)25/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,26,32).
What are the key properties of N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide?
N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide has a molecular weight of 468.99 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 45482211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).