1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

C20H22F3N5OS — CID 86882588

IUPAC1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCN(Cc1ccccc1)CC(O)CSc1nnc(-c2ccncc2)n1CC(F)(F)F
InChIInChI=1S/C20H22F3N5OS/c1-27(11-15-5-3-2-4-6-15)12-17(29)13-30-19-26-25-18(16-7-9-24-10-8-16)28(19)14-20(21,22)23/h2-10,17,29H,11-14H2,1H3
InChIKeyFLVRAWOYJVGINX-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.49
Rot. Bonds9

About 1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 86882588) has the molecular formula C20H22F3N5OS and a molecular weight of 437.49 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID86882588
Molecular FormulaC20H22F3N5OS
Molecular Weight437.49 g/mol
Exact Mass437.15
IUPAC Name1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCN(Cc1ccccc1)CC(O)CSc1nnc(-c2ccncc2)n1CC(F)(F)F
InChIInChI=1S/C20H22F3N5OS/c1-27(11-15-5-3-2-4-6-15)12-17(29)13-30-19-26-25-18(16-7-9-24-10-8-16)28(19)14-20(21,22)23/h2-10,17,29H,11-14H2,1H3
InChIKeyFLVRAWOYJVGINX-UHFFFAOYSA-N
XLogP3.49
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 86882588) is 1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is CN(Cc1ccccc1)CC(O)CSc1nnc(-c2ccncc2)n1CC(F)(F)F.
What is the InChIKey of 1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is FLVRAWOYJVGINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5OS/c1-27(11-15-5-3-2-4-6-15)12-17(29)13-30-19-26-25-18(16-7-9-24-10-8-16)28(19)14-20(21,22)23/h2-10,17,29H,11-14H2,1H3.
What are the key properties of 1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 437.49 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 86882588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).