1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea

C14H19N5OS — CID 6489498

IUPAC1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCc1ccccc1NC(=O)NCc1nnc(SC)n1C
InChIInChI=1S/C14H19N5OS/c1-4-10-7-5-6-8-11(10)16-13(20)15-9-12-17-18-14(21-3)19(12)2/h5-8H,4,9H2,1-3H3,(H2,15,16,20)
InChIKeySYVGUZCLBCQOJF-UHFFFAOYSA-N
MW305.41 g/mol
LogP2.42
Rot. Bonds5

About 1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea

1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 6489498) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID6489498
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCc1ccccc1NC(=O)NCc1nnc(SC)n1C
InChIInChI=1S/C14H19N5OS/c1-4-10-7-5-6-8-11(10)16-13(20)15-9-12-17-18-14(21-3)19(12)2/h5-8H,4,9H2,1-3H3,(H2,15,16,20)
InChIKeySYVGUZCLBCQOJF-UHFFFAOYSA-N
XLogP2.42
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea (CID 6489498) is 1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea is CCc1ccccc1NC(=O)NCc1nnc(SC)n1C.
What is the InChIKey of 1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is SYVGUZCLBCQOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-4-10-7-5-6-8-11(10)16-13(20)15-9-12-17-18-14(21-3)19(12)2/h5-8H,4,9H2,1-3H3,(H2,15,16,20).
What are the key properties of 1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 305.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 6489498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).