1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea

C15H10Cl3N5OS — CID 2121673

IUPAC1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nn1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C15H10Cl3N5OS/c16-9-3-1-8(2-4-9)13-20-21-15(25)23(13)22-14(24)19-10-5-6-11(17)12(18)7-10/h1-7H,(H,21,25)(H2,19,22,24)
InChIKeyPKOMWKAKBKMSQQ-UHFFFAOYSA-N
MW414.71 g/mol
LogP5.34
Rot. Bonds3

About 1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea

1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea (PubChem CID 2121673) has the molecular formula C15H10Cl3N5OS and a molecular weight of 414.71 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea
PubChem CID2121673
Molecular FormulaC15H10Cl3N5OS
Molecular Weight414.71 g/mol
Exact Mass412.97
IUPAC Name1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nn1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C15H10Cl3N5OS/c16-9-3-1-8(2-4-9)13-20-21-15(25)23(13)22-14(24)19-10-5-6-11(17)12(18)7-10/h1-7H,(H,21,25)(H2,19,22,24)
InChIKeyPKOMWKAKBKMSQQ-UHFFFAOYSA-N
XLogP5.34
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.71
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea (CID 2121673) is 1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nn1c(-c2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is PKOMWKAKBKMSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3N5OS/c16-9-3-1-8(2-4-9)13-20-21-15(25)23(13)22-14(24)19-10-5-6-11(17)12(18)7-10/h1-7H,(H,21,25)(H2,19,22,24).
What are the key properties of 1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea?
1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 414.71 g/mol, XLogP of 5.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 2121673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).