N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide

C24H35N7O — CID 52939192

IUPACN-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cnc(N)[nH]3)nn2)cc1
InChIInChI=1S/C24H35N7O/c1-2-3-5-8-19-11-13-20(14-12-19)23(32)26-15-16-31-18-22(29-30-31)10-7-4-6-9-21-17-27-24(25)28-21/h11-14,17-18H,2-10,15-16H2,1H3,(H,26,32)(H3,25,27,28)
InChIKeyWFHHOSJOWHWDDB-UHFFFAOYSA-N
MW437.59 g/mol
LogP3.70
Rot. Bonds14

About N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide

N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide (PubChem CID 52939192) has the molecular formula C24H35N7O and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide
PubChem CID52939192
Molecular FormulaC24H35N7O
Molecular Weight437.59 g/mol
Exact Mass437.29
IUPAC NameN-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cnc(N)[nH]3)nn2)cc1
InChIInChI=1S/C24H35N7O/c1-2-3-5-8-19-11-13-20(14-12-19)23(32)26-15-16-31-18-22(29-30-31)10-7-4-6-9-21-17-27-24(25)28-21/h11-14,17-18H,2-10,15-16H2,1H3,(H,26,32)(H3,25,27,28)
InChIKeyWFHHOSJOWHWDDB-UHFFFAOYSA-N
XLogP3.70
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide?
The IUPAC name of N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide (CID 52939192) is N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide.
What is the SMILES notation for N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide?
The canonical SMILES for N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cnc(N)[nH]3)nn2)cc1.
What is the InChIKey of N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide?
The InChIKey is WFHHOSJOWHWDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O/c1-2-3-5-8-19-11-13-20(14-12-19)23(32)26-15-16-31-18-22(29-30-31)10-7-4-6-9-21-17-27-24(25)28-21/h11-14,17-18H,2-10,15-16H2,1H3,(H,26,32)(H3,25,27,28).
What are the key properties of N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide?
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide has a molecular weight of 437.59 g/mol, XLogP of 3.70, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide is sourced from PubChem (CID 52939192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).