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

C12H20N6O2 — CID 71893352

IUPAC1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
SMILESCC(NC(=O)NC1CCCCNC1=O)c1nncn1C
InChIInChI=1S/C12H20N6O2/c1-8(10-17-14-7-18(10)2)15-12(20)16-9-5-3-4-6-13-11(9)19/h7-9H,3-6H2,1-2H3,(H,13,19)(H2,15,16,20)
InChIKeyAHEBHNLPQGVEBN-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.16
Rot. Bonds3

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

1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea (PubChem CID 71893352) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea.

Molecular Properties

Compound Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
PubChem CID71893352
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
SMILESCC(NC(=O)NC1CCCCNC1=O)c1nncn1C
InChIInChI=1S/C12H20N6O2/c1-8(10-17-14-7-18(10)2)15-12(20)16-9-5-3-4-6-13-11(9)19/h7-9H,3-6H2,1-2H3,(H,13,19)(H2,15,16,20)
InChIKeyAHEBHNLPQGVEBN-UHFFFAOYSA-N
XLogP-0.16
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
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-oxoazepan-3-yl)urea?
The IUPAC name of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea (CID 71893352) is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea.
What is the SMILES notation for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea?
The canonical SMILES for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea is CC(NC(=O)NC1CCCCNC1=O)c1nncn1C.
What is the InChIKey of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea?
The InChIKey is AHEBHNLPQGVEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-8(10-17-14-7-18(10)2)15-12(20)16-9-5-3-4-6-13-11(9)19/h7-9H,3-6H2,1-2H3,(H,13,19)(H2,15,16,20).
What are the key properties of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea?
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea has a molecular weight of 280.33 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 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-oxoazepan-3-yl)urea is sourced from PubChem (CID 71893352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).