1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea

C14H17Cl2N5S — CID 4772594

IUPAC1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
SMILESCCCCNC(=S)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C14H17Cl2N5S/c1-2-3-6-17-14(22)19-13-18-9-21(20-13)8-10-4-5-11(15)12(16)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H2,17,19,20,22)
InChIKeyQIUSEBIHYNGGRG-UHFFFAOYSA-N
MW358.30 g/mol
LogP3.72
Rot. Bonds6

About 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea

1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea (PubChem CID 4772594) has the molecular formula C14H17Cl2N5S and a molecular weight of 358.30 g/mol. Its IUPAC name is 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
PubChem CID4772594
Molecular FormulaC14H17Cl2N5S
Molecular Weight358.30 g/mol
Exact Mass357.06
IUPAC Name1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
SMILESCCCCNC(=S)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C14H17Cl2N5S/c1-2-3-6-17-14(22)19-13-18-9-21(20-13)8-10-4-5-11(15)12(16)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H2,17,19,20,22)
InChIKeyQIUSEBIHYNGGRG-UHFFFAOYSA-N
XLogP3.72
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342568
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide
CID 22772004
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]urea
CID 19405812
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
CID 19399258
2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19524688
1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 17282112
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279736
1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 17298913
4-bromo-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475140
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520726
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea
CID 19397408

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
The IUPAC name of 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea (CID 4772594) is 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea.
What is the SMILES notation for 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
The canonical SMILES for 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea is CCCCNC(=S)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
The InChIKey is QIUSEBIHYNGGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N5S/c1-2-3-6-17-14(22)19-13-18-9-21(20-13)8-10-4-5-11(15)12(16)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H2,17,19,20,22).
What are the key properties of 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea has a molecular weight of 358.30 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea is sourced from PubChem (CID 4772594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).