N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine

C14H18N4S — CID 84593931

IUPACN-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine
SMILESc1ccc(NC2CCSCC2)c(Cn2cncn2)c1
InChIInChI=1S/C14H18N4S/c1-2-4-14(17-13-5-7-19-8-6-13)12(3-1)9-18-11-15-10-16-18/h1-4,10-11,13,17H,5-9H2
InChIKeyMCRLCAISHDISHH-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.63
Rot. Bonds4

About N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine

N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine (PubChem CID 84593931) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine.

Molecular Properties

Compound NameN-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine
PubChem CID84593931
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC NameN-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine
SMILESc1ccc(NC2CCSCC2)c(Cn2cncn2)c1
InChIInChI=1S/C14H18N4S/c1-2-4-14(17-13-5-7-19-8-6-13)12(3-1)9-18-11-15-10-16-18/h1-4,10-11,13,17H,5-9H2
InChIKeyMCRLCAISHDISHH-UHFFFAOYSA-N
XLogP2.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine 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

N-cyclopentyl-2-(pyrazol-1-ylmethyl)aniline
CID 43693822
N,N-dimethyl-2-[2-(thian-4-ylamino)phenyl]acetamide
CID 84593860
3-amino-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopentane-1-carboxamide
CID 119861390
N-cyclopropyl-2-(1,2,4-triazol-1-yl)aniline
CID 103439007
N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447936
3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide
CID 167807379
N-[2-(trifluoromethyl)phenyl]thian-4-amine
CID 43511244
(3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine
CID 95135165
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 87031870
N-(3,4-dimethylcyclohexyl)-2-(pyrazol-1-ylmethyl)aniline
CID 64732808
N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]naphthalene-2-sulfonamide
CID 47063258
3-(2-fluorophenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 87031833

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine?
The IUPAC name of N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine (CID 84593931) is N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine.
What is the SMILES notation for N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine?
The canonical SMILES for N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine is c1ccc(NC2CCSCC2)c(Cn2cncn2)c1.
What is the InChIKey of N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine?
The InChIKey is MCRLCAISHDISHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-2-4-14(17-13-5-7-19-8-6-13)12(3-1)9-18-11-15-10-16-18/h1-4,10-11,13,17H,5-9H2.
What are the key properties of N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine?
N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine has a molecular weight of 274.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine is sourced from PubChem (CID 84593931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).