1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole

C13H10ClF3N6S — CID 52727522

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole
SMILESCn1ccnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N6S/c1-22-5-4-18-12(22)24-7-11-19-20-21-23(11)10-3-2-8(14)6-9(10)13(15,16)17/h2-6H,7H2,1H3
InChIKeyLNTOYRCSGLCTJH-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.36
Rot. Bonds4

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole (PubChem CID 52727522) has the molecular formula C13H10ClF3N6S and a molecular weight of 374.78 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole
PubChem CID52727522
Molecular FormulaC13H10ClF3N6S
Molecular Weight374.78 g/mol
Exact Mass374.03
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole
SMILESCn1ccnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N6S/c1-22-5-4-18-12(22)24-7-11-19-20-21-23(11)10-3-2-8(14)6-9(10)13(15,16)17/h2-6H,7H2,1H3
InChIKeyLNTOYRCSGLCTJH-UHFFFAOYSA-N
XLogP3.36
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole (CID 52727522) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole is Cn1ccnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole?
The InChIKey is LNTOYRCSGLCTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N6S/c1-22-5-4-18-12(22)24-7-11-19-20-21-23(11)10-3-2-8(14)6-9(10)13(15,16)17/h2-6H,7H2,1H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole has a molecular weight of 374.78 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole is sourced from PubChem (CID 52727522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).