5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane

C11H16N4S — CID 142424158

IUPAC5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane
SMILESCC.S=c1nc(CNc2ccccc2)[nH][nH]1
InChIInChI=1S/C9H10N4S.C2H6/c14-9-11-8(12-13-9)6-10-7-4-2-1-3-5-7;1-2/h1-5,10H,6H2,(H2,11,12,13,14);1-2H3
InChIKeyULFRDWRJAGVJPX-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.11
Rot. Bonds3

About 5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane

5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane (PubChem CID 142424158) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane.

Molecular Properties

Compound Name5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane
PubChem CID142424158
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane
SMILESCC.S=c1nc(CNc2ccccc2)[nH][nH]1
InChIInChI=1S/C9H10N4S.C2H6/c14-9-11-8(12-13-9)6-10-7-4-2-1-3-5-7;1-2/h1-5,10H,6H2,(H2,11,12,13,14);1-2H3
InChIKeyULFRDWRJAGVJPX-UHFFFAOYSA-N
XLogP3.11
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]methyl]aniline
CID 60861436
3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135656156
N-(trimethylsilylmethyl)aniline
CID 15743444
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline
CID 61278325
2-(anilinomethyl)-N-methyl-1H-imidazo[4,5-b]pyridin-5-amine
CID 79821045
5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 87834607
N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43839988
5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 23471495
CID 163931246
CID 163931246
N-[[5-(2-methylphenyl)-1H-imidazol-2-yl]methyl]aniline
CID 60862791
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 62732644
N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline
CID 6411523

Frequently Asked Questions

What is the IUPAC name of 5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane?
The IUPAC name of 5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane (CID 142424158) is 5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane.
What is the SMILES notation for 5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane?
The canonical SMILES for 5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane is CC.S=c1nc(CNc2ccccc2)[nH][nH]1.
What is the InChIKey of 5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane?
The InChIKey is ULFRDWRJAGVJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S.C2H6/c14-9-11-8(12-13-9)6-10-7-4-2-1-3-5-7;1-2/h1-5,10H,6H2,(H2,11,12,13,14);1-2H3.
What are the key properties of 5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane?
5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane has a molecular weight of 236.34 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane is sourced from PubChem (CID 142424158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).