4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide

C16H21N5O — CID 167811448

IUPAC4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide
SMILESCn1c(C(N)=O)nnc1N1CCCC(c2ccccc2)CC1
InChIInChI=1S/C16H21N5O/c1-20-15(14(17)22)18-19-16(20)21-10-5-8-13(9-11-21)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H2,17,22)
InChIKeyCNRVUNIFLUTICZ-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.69
Rot. Bonds3

About 4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide

4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 167811448) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide
PubChem CID167811448
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide
SMILESCn1c(C(N)=O)nnc1N1CCCC(c2ccccc2)CC1
InChIInChI=1S/C16H21N5O/c1-20-15(14(17)22)18-19-16(20)21-10-5-8-13(9-11-21)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H2,17,22)
InChIKeyCNRVUNIFLUTICZ-UHFFFAOYSA-N
XLogP1.69
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide (CID 167811448) is 4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide is Cn1c(C(N)=O)nnc1N1CCCC(c2ccccc2)CC1.
What is the InChIKey of 4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide?
The InChIKey is CNRVUNIFLUTICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-20-15(14(17)22)18-19-16(20)21-10-5-8-13(9-11-21)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H2,17,22).
What are the key properties of 4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide?
4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 299.38 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(4-phenylazepan-1-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167811448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).