1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole

C12H9ClF3N7S — CID 47068505

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
SMILESCn1cnnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H9ClF3N7S/c1-22-6-17-19-11(22)24-5-10-18-20-21-23(10)9-3-2-7(13)4-8(9)12(14,15)16/h2-4,6H,5H2,1H3
InChIKeyYASCNBDKWMABQN-UHFFFAOYSA-N
MW375.77 g/mol
LogP2.76
Rot. Bonds4

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole (PubChem CID 47068505) has the molecular formula C12H9ClF3N7S and a molecular weight of 375.77 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
PubChem CID47068505
Molecular FormulaC12H9ClF3N7S
Molecular Weight375.77 g/mol
Exact Mass375.03
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
SMILESCn1cnnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H9ClF3N7S/c1-22-6-17-19-11(22)24-5-10-18-20-21-23(10)9-3-2-7(13)4-8(9)12(14,15)16/h2-4,6H,5H2,1H3
InChIKeyYASCNBDKWMABQN-UHFFFAOYSA-N
XLogP2.76
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole (CID 47068505) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole is Cn1cnnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The InChIKey is YASCNBDKWMABQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N7S/c1-22-6-17-19-11(22)24-5-10-18-20-21-23(10)9-3-2-7(13)4-8(9)12(14,15)16/h2-4,6H,5H2,1H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole has a molecular weight of 375.77 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole is sourced from PubChem (CID 47068505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).