N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide

C11H19N5O — CID 115584088

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
SMILESCn1cnnc1CNC(=O)N1CCCCCC1
InChIInChI=1S/C11H19N5O/c1-15-9-13-14-10(15)8-12-11(17)16-6-4-2-3-5-7-16/h9H,2-8H2,1H3,(H,12,17)
InChIKeyOFNDJQJOPYGQPW-UHFFFAOYSA-N
MW237.31 g/mol
LogP0.90
Rot. Bonds2

About N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide (PubChem CID 115584088) has the molecular formula C11H19N5O and a molecular weight of 237.31 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
PubChem CID115584088
Molecular FormulaC11H19N5O
Molecular Weight237.31 g/mol
Exact Mass237.16
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
SMILESCn1cnnc1CNC(=O)N1CCCCCC1
InChIInChI=1S/C11H19N5O/c1-15-9-13-14-10(15)8-12-11(17)16-6-4-2-3-5-7-16/h9H,2-8H2,1H3,(H,12,17)
InChIKeyOFNDJQJOPYGQPW-UHFFFAOYSA-N
XLogP0.90
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81125435
4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 115584087
2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824868
2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid
CID 62311321
1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 62119059
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 115665281
2-cycloheptyloxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 71970064
1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide
CID 62116987
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylacetamide
CID 62116961
2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 82237375
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1,4-dicarboxamide
CID 154774046

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide (CID 115584088) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide is Cn1cnnc1CNC(=O)N1CCCCCC1.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide?
The InChIKey is OFNDJQJOPYGQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O/c1-15-9-13-14-10(15)8-12-11(17)16-6-4-2-3-5-7-16/h9H,2-8H2,1H3,(H,12,17).
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide has a molecular weight of 237.31 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide is sourced from PubChem (CID 115584088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).