1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea

C14H24N6O2 — CID 71892934

IUPAC1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
SMILESCC(NC(=O)NCCN1CCCCCC1=O)c1nncn1C
InChIInChI=1S/C14H24N6O2/c1-11(13-18-16-10-19(13)2)17-14(22)15-7-9-20-8-5-3-4-6-12(20)21/h10-11H,3-9H2,1-2H3,(H2,15,17,22)
InChIKeyGKWQHCDCODZWLY-UHFFFAOYSA-N
MW308.39 g/mol
LogP0.58
Rot. Bonds5

About 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea

1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea (PubChem CID 71892934) has the molecular formula C14H24N6O2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
PubChem CID71892934
Molecular FormulaC14H24N6O2
Molecular Weight308.39 g/mol
Exact Mass308.20
IUPAC Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
SMILESCC(NC(=O)NCCN1CCCCCC1=O)c1nncn1C
InChIInChI=1S/C14H24N6O2/c1-11(13-18-16-10-19(13)2)17-14(22)15-7-9-20-8-5-3-4-6-12(20)21/h10-11H,3-9H2,1-2H3,(H2,15,17,22)
InChIKeyGKWQHCDCODZWLY-UHFFFAOYSA-N
XLogP0.58
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The IUPAC name of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea (CID 71892934) is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea.
What is the SMILES notation for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The canonical SMILES for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea is CC(NC(=O)NCCN1CCCCCC1=O)c1nncn1C.
What is the InChIKey of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The InChIKey is GKWQHCDCODZWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2/c1-11(13-18-16-10-19(13)2)17-14(22)15-7-9-20-8-5-3-4-6-12(20)21/h10-11H,3-9H2,1-2H3,(H2,15,17,22).
What are the key properties of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea has a molecular weight of 308.39 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea is sourced from PubChem (CID 71892934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).