2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile

C15H14F3N9S — CID 145177414

IUPAC2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile
SMILESCNc1nc2ccnc(-c3cnn(C4(CC#N)CN(SC(F)(F)F)C4)c3)n2n1
InChIInChI=1S/C15H14F3N9S/c1-20-13-23-11-2-5-21-12(27(11)24-13)10-6-22-26(7-10)14(3-4-19)8-25(9-14)28-15(16,17)18/h2,5-7H,3,8-9H2,1H3,(H,20,24)
InChIKeyGMWIIXCOHXPIMT-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.12
Rot. Bonds5

About 2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile

2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile (PubChem CID 145177414) has the molecular formula C15H14F3N9S and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile
PubChem CID145177414
Molecular FormulaC15H14F3N9S
Molecular Weight409.40 g/mol
Exact Mass409.10
IUPAC Name2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile
SMILESCNc1nc2ccnc(-c3cnn(C4(CC#N)CN(SC(F)(F)F)C4)c3)n2n1
InChIInChI=1S/C15H14F3N9S/c1-20-13-23-11-2-5-21-12(27(11)24-13)10-6-22-26(7-10)14(3-4-19)8-25(9-14)28-15(16,17)18/h2,5-7H,3,8-9H2,1H3,(H,20,24)
InChIKeyGMWIIXCOHXPIMT-UHFFFAOYSA-N
XLogP2.12
TPSA99.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide
CID 134303226
tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
CID 134303230
2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile
CID 145177403
2-[3-[4-(7-cyclopropylimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
CID 67456817
2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 145324828
N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide
CID 140880399
2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 167126037
2-[1-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 87407581
carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten
CID 158074292
3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid
CID 135147553
2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 87408447
2-[1-tert-butyl-3-[4-[7-(4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 172836425

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile (CID 145177414) is 2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile is CNc1nc2ccnc(-c3cnn(C4(CC#N)CN(SC(F)(F)F)C4)c3)n2n1.
What is the InChIKey of 2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile?
The InChIKey is GMWIIXCOHXPIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N9S/c1-20-13-23-11-2-5-21-12(27(11)24-13)10-6-22-26(7-10)14(3-4-19)8-25(9-14)28-15(16,17)18/h2,5-7H,3,8-9H2,1H3,(H,20,24).
What are the key properties of 2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile?
2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile has a molecular weight of 409.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 145177414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).