1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea

C12H18N6OS — CID 46993124

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea
SMILESCCc1nc(NC(=O)NCc2nc(C)c(C)s2)nn1C
InChIInChI=1S/C12H18N6OS/c1-5-9-15-11(17-18(9)4)16-12(19)13-6-10-14-7(2)8(3)20-10/h5-6H2,1-4H3,(H2,13,16,17,19)
InChIKeyHBXMCQLHBDOACO-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.77
Rot. Bonds4

About 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea (PubChem CID 46993124) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea
PubChem CID46993124
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea
SMILESCCc1nc(NC(=O)NCc2nc(C)c(C)s2)nn1C
InChIInChI=1S/C12H18N6OS/c1-5-9-15-11(17-18(9)4)16-12(19)13-6-10-14-7(2)8(3)20-10/h5-6H2,1-4H3,(H2,13,16,17,19)
InChIKeyHBXMCQLHBDOACO-UHFFFAOYSA-N
XLogP1.77
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea (CID 46993124) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea is CCc1nc(NC(=O)NCc2nc(C)c(C)s2)nn1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea?
The InChIKey is HBXMCQLHBDOACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-5-9-15-11(17-18(9)4)16-12(19)13-6-10-14-7(2)8(3)20-10/h5-6H2,1-4H3,(H2,13,16,17,19).
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea has a molecular weight of 294.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 46993124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).