2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C16H10F3N5S — CID 2609410

IUPAC2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3N5S/c17-16(18,19)12-4-1-5-13(9-12)24-14(11-3-2-7-21-10-11)22-23-15(24)25-8-6-20/h1-5,7,9-10H,8H2
InChIKeyJTAHOCYKFFCOMM-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.96
Rot. Bonds4

About 2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 2609410) has the molecular formula C16H10F3N5S and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID2609410
Molecular FormulaC16H10F3N5S
Molecular Weight361.35 g/mol
Exact Mass361.06
IUPAC Name2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3N5S/c17-16(18,19)12-4-1-5-13(9-12)24-14(11-3-2-7-21-10-11)22-23-15(24)25-8-6-20/h1-5,7,9-10H,8H2
InChIKeyJTAHOCYKFFCOMM-UHFFFAOYSA-N
XLogP3.96
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
CID 24718535
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25361589
N-(2-methoxyethyl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2609383
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 648827
1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2080567
N-(3-propan-2-yl-1,2-oxazol-5-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2475240
N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4272282
[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3593734
2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2048836
2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3140221
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3455837
2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
CID 2781960

Frequently Asked Questions

What is the IUPAC name of 2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 2609410) is 2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is N#CCSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is JTAHOCYKFFCOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5S/c17-16(18,19)12-4-1-5-13(9-12)24-14(11-3-2-7-21-10-11)22-23-15(24)25-8-6-20/h1-5,7,9-10H,8H2.
What are the key properties of 2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 361.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 2609410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).