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

C12H22N6O — CID 71893996

IUPAC1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCC(NC(=O)NCCN1CCCC1)c1nncn1C
InChIInChI=1S/C12H22N6O/c1-10(11-16-14-9-17(11)2)15-12(19)13-5-8-18-6-3-4-7-18/h9-10H,3-8H2,1-2H3,(H2,13,15,19)
InChIKeyVJIDZPYZQQNFCH-UHFFFAOYSA-N
MW266.35 g/mol
LogP0.27
Rot. Bonds5

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

1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 71893996) has the molecular formula C12H22N6O and a molecular weight of 266.35 g/mol. Its IUPAC name is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea
PubChem CID71893996
Molecular FormulaC12H22N6O
Molecular Weight266.35 g/mol
Exact Mass266.19
IUPAC Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCC(NC(=O)NCCN1CCCC1)c1nncn1C
InChIInChI=1S/C12H22N6O/c1-10(11-16-14-9-17(11)2)15-12(19)13-5-8-18-6-3-4-7-18/h9-10H,3-8H2,1-2H3,(H2,13,15,19)
InChIKeyVJIDZPYZQQNFCH-UHFFFAOYSA-N
XLogP0.27
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 50.27
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-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea (CID 71893996) is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea is CC(NC(=O)NCCN1CCCC1)c1nncn1C.
What is the InChIKey of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is VJIDZPYZQQNFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O/c1-10(11-16-14-9-17(11)2)15-12(19)13-5-8-18-6-3-4-7-18/h9-10H,3-8H2,1-2H3,(H2,13,15,19).
What are the key properties of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea?
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 266.35 g/mol, XLogP of 0.27, 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-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 71893996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).