N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide

C17H23N5O — CID 46987067

IUPACN-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide
SMILESCCn1cnc(NC(=O)N2CCCC(c3ccccc3)CC2)n1
InChIInChI=1S/C17H23N5O/c1-2-22-13-18-16(20-22)19-17(23)21-11-6-9-15(10-12-21)14-7-4-3-5-8-14/h3-5,7-8,13,15H,2,6,9-12H2,1H3,(H,19,20,23)
InChIKeyMQSNRMBLNYGJKL-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.10
Rot. Bonds3

About N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide

N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide (PubChem CID 46987067) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide
PubChem CID46987067
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC NameN-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide
SMILESCCn1cnc(NC(=O)N2CCCC(c3ccccc3)CC2)n1
InChIInChI=1S/C17H23N5O/c1-2-22-13-18-16(20-22)19-17(23)21-11-6-9-15(10-12-21)14-7-4-3-5-8-14/h3-5,7-8,13,15H,2,6,9-12H2,1H3,(H,19,20,23)
InChIKeyMQSNRMBLNYGJKL-UHFFFAOYSA-N
XLogP3.10
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide?
The IUPAC name of N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide (CID 46987067) is N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide.
What is the SMILES notation for N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide?
The canonical SMILES for N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide is CCn1cnc(NC(=O)N2CCCC(c3ccccc3)CC2)n1.
What is the InChIKey of N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide?
The InChIKey is MQSNRMBLNYGJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-2-22-13-18-16(20-22)19-17(23)21-11-6-9-15(10-12-21)14-7-4-3-5-8-14/h3-5,7-8,13,15H,2,6,9-12H2,1H3,(H,19,20,23).
What are the key properties of N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide?
N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide has a molecular weight of 313.41 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide is sourced from PubChem (CID 46987067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).