1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea

C17H17N5OS — CID 17171349

IUPAC1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea
SMILESCSc1cccc(NC(=O)Nc2ccc(Cn3cncn3)cc2)c1
InChIInChI=1S/C17H17N5OS/c1-24-16-4-2-3-15(9-16)21-17(23)20-14-7-5-13(6-8-14)10-22-12-18-11-19-22/h2-9,11-12H,10H2,1H3,(H2,20,21,23)
InChIKeyAONRMMNXBSGDDH-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.69
Rot. Bonds5

About 1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea

1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea (PubChem CID 17171349) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea
PubChem CID17171349
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea
SMILESCSc1cccc(NC(=O)Nc2ccc(Cn3cncn3)cc2)c1
InChIInChI=1S/C17H17N5OS/c1-24-16-4-2-3-15(9-16)21-17(23)20-14-7-5-13(6-8-14)10-22-12-18-11-19-22/h2-9,11-12H,10H2,1H3,(H2,20,21,23)
InChIKeyAONRMMNXBSGDDH-UHFFFAOYSA-N
XLogP3.69
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 47307477
1-naphthalen-2-yl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 78832324
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 63679034
N-[3-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676210
N-[4-(methylcarbamoyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24603454
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
1-(3,5-dichlorophenyl)-3-(3-methylsulfanylphenyl)urea
CID 127577317
N-(4-tert-butylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 51306669
1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
CID 99836283
2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
3-(3-methoxyphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 31959825

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
The IUPAC name of 1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea (CID 17171349) is 1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea is CSc1cccc(NC(=O)Nc2ccc(Cn3cncn3)cc2)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
The InChIKey is AONRMMNXBSGDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-24-16-4-2-3-15(9-16)21-17(23)20-14-7-5-13(6-8-14)10-22-12-18-11-19-22/h2-9,11-12H,10H2,1H3,(H2,20,21,23).
What are the key properties of 1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea has a molecular weight of 339.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 17171349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).