N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline

C12H12N6S — CID 54866209

IUPACN-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESc1cc(Cn2cncn2)cc(NCc2csnn2)c1
InChIInChI=1S/C12H12N6S/c1-2-10(6-18-9-13-8-15-18)4-11(3-1)14-5-12-7-19-17-16-12/h1-4,7-9,14H,5-6H2
InChIKeyKFUATFOHADHDMZ-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.79
Rot. Bonds5

About N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline

N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 54866209) has the molecular formula C12H12N6S and a molecular weight of 272.34 g/mol. Its IUPAC name is N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID54866209
Molecular FormulaC12H12N6S
Molecular Weight272.34 g/mol
Exact Mass272.08
IUPAC NameN-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESc1cc(Cn2cncn2)cc(NCc2csnn2)c1
InChIInChI=1S/C12H12N6S/c1-2-10(6-18-9-13-8-15-18)4-11(3-1)14-5-12-7-19-17-16-12/h1-4,7-9,14H,5-6H2
InChIKeyKFUATFOHADHDMZ-UHFFFAOYSA-N
XLogP1.79
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866352
N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 167803623
N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62345734
N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62084839
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 102834607
N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866198
N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866327
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62446622
N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673352
N-[(3-fluorophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673353
tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate
CID 113269167

Frequently Asked Questions

What is the IUPAC name of N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline (CID 54866209) is N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline is c1cc(Cn2cncn2)cc(NCc2csnn2)c1.
What is the InChIKey of N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is KFUATFOHADHDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6S/c1-2-10(6-18-9-13-8-15-18)4-11(3-1)14-5-12-7-19-17-16-12/h1-4,7-9,14H,5-6H2.
What are the key properties of N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 272.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 54866209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).