1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea

C12H14FN5S — CID 17282112

IUPAC1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
SMILESCCNC(=S)Nc1ncn(Cc2cccc(F)c2)n1
InChIInChI=1S/C12H14FN5S/c1-2-14-12(19)16-11-15-8-18(17-11)7-9-4-3-5-10(13)6-9/h3-6,8H,2,7H2,1H3,(H2,14,16,17,19)
InChIKeyUZZWDIPIFKIOLP-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.77
Rot. Bonds4

About 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea

1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea (PubChem CID 17282112) has the molecular formula C12H14FN5S and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
PubChem CID17282112
Molecular FormulaC12H14FN5S
Molecular Weight279.34 g/mol
Exact Mass279.10
IUPAC Name1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
SMILESCCNC(=S)Nc1ncn(Cc2cccc(F)c2)n1
InChIInChI=1S/C12H14FN5S/c1-2-14-12(19)16-11-15-8-18(17-11)7-9-4-3-5-10(13)6-9/h3-6,8H,2,7H2,1H3,(H2,14,16,17,19)
InChIKeyUZZWDIPIFKIOLP-UHFFFAOYSA-N
XLogP1.77
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343516
4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772226
4-chloro-1-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-5-carboxamide
CID 19477348
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533493
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270928
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521672
4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268340
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 4772594
1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea
CID 39853385
1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea
CID 4772973
1-[(3-fluorophenyl)methyl]-3-iodo-1,2,4-triazole
CID 79784814
2,4-difluoro-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772240

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
The IUPAC name of 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea (CID 17282112) is 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea is CCNC(=S)Nc1ncn(Cc2cccc(F)c2)n1.
What is the InChIKey of 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
The InChIKey is UZZWDIPIFKIOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5S/c1-2-14-12(19)16-11-15-8-18(17-11)7-9-4-3-5-10(13)6-9/h3-6,8H,2,7H2,1H3,(H2,14,16,17,19).
What are the key properties of 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea has a molecular weight of 279.34 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea is sourced from PubChem (CID 17282112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).