1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea

C10H11N5OS — CID 70682306

IUPAC1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ncn[nH]2)cc1
InChIInChI=1S/C10H11N5OS/c1-16-8-4-2-7(3-5-8)13-10(17)14-9-11-6-12-15-9/h2-6H,1H3,(H3,11,12,13,14,15,17)
InChIKeyOFFDEXWXCPHZSM-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.62
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea

1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea (PubChem CID 70682306) has the molecular formula C10H11N5OS and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
PubChem CID70682306
Molecular FormulaC10H11N5OS
Molecular Weight249.30 g/mol
Exact Mass249.07
IUPAC Name1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ncn[nH]2)cc1
InChIInChI=1S/C10H11N5OS/c1-16-8-4-2-7(3-5-8)13-10(17)14-9-11-6-12-15-9/h2-6H,1H3,(H3,11,12,13,14,15,17)
InChIKeyOFFDEXWXCPHZSM-UHFFFAOYSA-N
XLogP1.62
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-5-[(3-methylbut-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16757347
4-(4-methoxyphenyl)-4H-1,2,4-triazole
CID 659620
1-(4-Butoxy-phenyl)-1H-[1,2,4]triazole
CID 11458616
1-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 11084390
N-(3,4-dimethoxyphenyl)-N'-4H-1,2,4-triazol-4-ylthiourea
CID 970360
[(2,4-Dimethoxyphenyl)amino](1,2,4-triazol-4-ylamino)methane-1-thione
CID 19687017
1-(2-ethoxyphenyl)-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 19687026
1-(3-Methoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819570
5-[4-(4-Methoxyphenyl)-1-piperazinyl]-1H-1,2,4-triazol-3-amine
CID 1485886
3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 2747532
1-(4-Methoxyphenyl)-3-(1,3,4-thiadiazol-2-yl)urea
CID 35523889
1-(2-Methoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 2103176

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea (CID 70682306) is 1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea is COc1ccc(NC(=S)Nc2ncn[nH]2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The InChIKey is OFFDEXWXCPHZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5OS/c1-16-8-4-2-7(3-5-8)13-10(17)14-9-11-6-12-15-9/h2-6H,1H3,(H3,11,12,13,14,15,17).
What are the key properties of 1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea has a molecular weight of 249.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea is sourced from PubChem (CID 70682306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).