1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea

C10H10N6O3S — CID 17374362

IUPAC1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)Nn1cnnc1
InChIInChI=1S/C10H10N6O3S/c1-19-9-4-7(16(17)18)2-3-8(9)13-10(20)14-15-5-11-12-6-15/h2-6H,1H3,(H2,13,14,20)
InChIKeyDNJVGCMDWWYRKE-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.14
Rot. Bonds4

About 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea

1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 17374362) has the molecular formula C10H10N6O3S and a molecular weight of 294.30 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID17374362
Molecular FormulaC10H10N6O3S
Molecular Weight294.30 g/mol
Exact Mass294.05
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)Nn1cnnc1
InChIInChI=1S/C10H10N6O3S/c1-19-9-4-7(16(17)18)2-3-8(9)13-10(20)14-15-5-11-12-6-15/h2-6H,1H3,(H2,13,14,20)
InChIKeyDNJVGCMDWWYRKE-UHFFFAOYSA-N
XLogP1.14
TPSA107.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 2957350
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
2-Ethoxy-N-[(1E)-3,4,4-trichloro-2-nitro-1-(1H-1,2,4-triazol-1-YL)buta-1,3-dien-1-YL]aniline
CID 5775976
1-(2-Methoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 2103176
1-(2,5-dimethoxyphenyl)-3-nitro-1H-1,2,4-triazole
CID 45490177
1-[1-[(2-Fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxy-4-nitrophenyl)thiourea
CID 20178311
1-(2-Methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea
CID 20178485
1-[1-[(4-Fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxy-4-nitrophenyl)thiourea
CID 20178749
1-[1-[(3-Fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxy-4-nitrophenyl)thiourea
CID 20179481

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea (CID 17374362) is 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea is COc1cc([N+](=O)[O-])ccc1NC(=S)Nn1cnnc1.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is DNJVGCMDWWYRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O3S/c1-19-9-4-7(16(17)18)2-3-8(9)13-10(20)14-15-5-11-12-6-15/h2-6H,1H3,(H2,13,14,20).
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 294.30 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 17374362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).