4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide

C12H15N5S — CID 106303016

IUPAC4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
SMILESCCn1cnnc1CNc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H15N5S/c1-2-17-8-15-16-11(17)7-14-10-5-3-9(4-6-10)12(13)18/h3-6,8,14H,2,7H2,1H3,(H2,13,18)
InChIKeyQEAQJFYKQNTERU-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.54
Rot. Bonds5

About 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide

4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide (PubChem CID 106303016) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
PubChem CID106303016
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
SMILESCCn1cnnc1CNc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H15N5S/c1-2-17-8-15-16-11(17)7-14-10-5-3-9(4-6-10)12(13)18/h3-6,8,14H,2,7H2,1H3,(H2,13,18)
InChIKeyQEAQJFYKQNTERU-UHFFFAOYSA-N
XLogP1.54
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303033
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine
CID 106302029
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 106302999
3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304038
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide
CID 106302998
methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 106304059
4-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]aniline
CID 55108086
3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62691967
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304223
4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide
CID 106302003
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine
CID 114170703
4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-N-methylpyridine-2,4-diamine
CID 106304442

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide (CID 106303016) is 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide is CCn1cnnc1CNc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is QEAQJFYKQNTERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c1-2-17-8-15-16-11(17)7-14-10-5-3-9(4-6-10)12(13)18/h3-6,8,14H,2,7H2,1H3,(H2,13,18).
What are the key properties of 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 261.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 106303016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).