3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

C13H20N6OS — CID 125438329

IUPAC3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCC[C@@H](NC(=O)N(C)Cc1nccs1)c1ncnn1CC
InChIInChI=1S/C13H20N6OS/c1-4-10(12-15-9-16-19(12)5-2)17-13(20)18(3)8-11-14-6-7-21-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,20)/t10-/m1/s1
InChIKeyZSMATKVABVVGHE-SNVBAGLBSA-N
MW308.41 g/mol
LogP2.05
Rot. Bonds6

About 3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 125438329) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID125438329
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCC[C@@H](NC(=O)N(C)Cc1nccs1)c1ncnn1CC
InChIInChI=1S/C13H20N6OS/c1-4-10(12-15-9-16-19(12)5-2)17-13(20)18(3)8-11-14-6-7-21-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,20)/t10-/m1/s1
InChIKeyZSMATKVABVVGHE-SNVBAGLBSA-N
XLogP2.05
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (CID 125438329) is 3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is CC[C@@H](NC(=O)N(C)Cc1nccs1)c1ncnn1CC.
What is the InChIKey of 3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is ZSMATKVABVVGHE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-4-10(12-15-9-16-19(12)5-2)17-13(20)18(3)8-11-14-6-7-21-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,20)/t10-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 308.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 125438329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).