1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea

C11H16N6OS — CID 84592014

IUPAC1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea
SMILESCCC(C)(NC(=O)Nc1ncnn1C)c1nccs1
InChIInChI=1S/C11H16N6OS/c1-4-11(2,8-12-5-6-19-8)16-10(18)15-9-13-7-14-17(9)3/h5-7H,4H2,1-3H3,(H2,13,14,15,16,18)
InChIKeyXYRGWSIVNMFKJY-UHFFFAOYSA-N
MW280.36 g/mol
LogP1.72
Rot. Bonds4

About 1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea

1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea (PubChem CID 84592014) has the molecular formula C11H16N6OS and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea
PubChem CID84592014
Molecular FormulaC11H16N6OS
Molecular Weight280.36 g/mol
Exact Mass280.11
IUPAC Name1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea
SMILESCCC(C)(NC(=O)Nc1ncnn1C)c1nccs1
InChIInChI=1S/C11H16N6OS/c1-4-11(2,8-12-5-6-19-8)16-10(18)15-9-13-7-14-17(9)3/h5-7H,4H2,1-3H3,(H2,13,14,15,16,18)
InChIKeyXYRGWSIVNMFKJY-UHFFFAOYSA-N
XLogP1.72
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-(1,3-thiazol-2-ylmethyl)urea
CID 46995979
N-[1-(1,3-thiazol-2-yl)propyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
CID 91783783
3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 125438328
N-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-(1,3-thiazol-2-yl)propanamide
CID 132379059
1-[2-(1,3-Thiazol-2-yl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 138043052
N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-[2-(1,3-thiazol-2-yl)ethyl]urea trifluoroacetate
CID 46990015
2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]acetamide
CID 63238476
1-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]tetrazol-5-amine
CID 63718094
1-methyl-N-[1-(1,3-thiazol-2-yl)propyl]tetrazol-5-amine
CID 64483306
2-(3-amino-1,2,4-triazol-1-yl)-N-[1-(1,3-thiazol-2-yl)propyl]acetamide
CID 64486962
2-(3-amino-1,2,4-triazol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 64488724
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 65601947

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea?
The IUPAC name of 1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea (CID 84592014) is 1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea.
What is the SMILES notation for 1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea?
The canonical SMILES for 1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea is CCC(C)(NC(=O)Nc1ncnn1C)c1nccs1.
What is the InChIKey of 1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea?
The InChIKey is XYRGWSIVNMFKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS/c1-4-11(2,8-12-5-6-19-8)16-10(18)15-9-13-7-14-17(9)3/h5-7H,4H2,1-3H3,(H2,13,14,15,16,18).
What are the key properties of 1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea?
1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea has a molecular weight of 280.36 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,2,4-triazol-3-yl)-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea is sourced from PubChem (CID 84592014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).