[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine

C7H7Cl3N6S — CID 94962754

IUPAC[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine
SMILESCc1nnc(-n2nnc(CN)c2C(Cl)(Cl)Cl)s1
InChIInChI=1S/C7H7Cl3N6S/c1-3-12-14-6(17-3)16-5(7(8,9)10)4(2-11)13-15-16/h2,11H2,1H3
InChIKeyICFBXCWVOKSPJD-UHFFFAOYSA-N
MW313.60 g/mol
LogP1.71
Rot. Bonds2

About [1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine

[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine (PubChem CID 94962754) has the molecular formula C7H7Cl3N6S and a molecular weight of 313.60 g/mol. Its IUPAC name is [1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine
PubChem CID94962754
Molecular FormulaC7H7Cl3N6S
Molecular Weight313.60 g/mol
Exact Mass311.95
IUPAC Name[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine
SMILESCc1nnc(-n2nnc(CN)c2C(Cl)(Cl)Cl)s1
InChIInChI=1S/C7H7Cl3N6S/c1-3-12-14-6(17-3)16-5(7(8,9)10)4(2-11)13-15-16/h2,11H2,1H3
InChIKeyICFBXCWVOKSPJD-UHFFFAOYSA-N
XLogP1.71
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.60
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazol-4-yl]methanamine
CID 82221373
[5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
CID 94962752
3-[5-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]propan-1-amine
CID 82221424
[5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
CID 82221388
[5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
CID 94962757
[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(oxolan-2-yl)triazol-4-yl]methanamine
CID 82221381
[1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine
CID 94937660
[1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine
CID 82210912
2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol
CID 82210147
[1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazol-4-yl]methanamine
CID 82221855
2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid
CID 82221408
(5-tert-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200264

Frequently Asked Questions

What is the IUPAC name of [1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine (CID 94962754) is [1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine is Cc1nnc(-n2nnc(CN)c2C(Cl)(Cl)Cl)s1.
What is the InChIKey of [1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine?
The InChIKey is ICFBXCWVOKSPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl3N6S/c1-3-12-14-6(17-3)16-5(7(8,9)10)4(2-11)13-15-16/h2,11H2,1H3.
What are the key properties of [1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine?
[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine has a molecular weight of 313.60 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94962754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).