(3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane

C21H26ClF2N5OS3 — CID 162032589

IUPAC(3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane
SMILESCc1ccc(C(=O)N2[C@H]3CC[C@H](c4cc(C(F)F)nc5ncnn45)[C@@H]2CC3)cc1Cl.S.S.S
InChIInChI=1S/C21H20ClF2N5O.3H2S/c1-11-2-3-12(8-15(11)22)20(30)28-13-4-6-14(17(28)7-5-13)18-9-16(19(23)24)27-21-25-10-26-29(18)21;;;/h2-3,8-10,13-14,17,19H,4-7H2,1H3;3*1H2/t13-,14-,17-;;;/m0.../s1
InChIKeyYWFNWHRBCVHYLX-QXNIQAGPSA-N
MW534.12 g/mol
LogP4.91
Rot. Bonds3

About (3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane

(3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane (PubChem CID 162032589) has the molecular formula C21H26ClF2N5OS3 and a molecular weight of 534.12 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane
PubChem CID162032589
Molecular FormulaC21H26ClF2N5OS3
Molecular Weight534.12 g/mol
Exact Mass533.10
IUPAC Name(3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane
SMILESCc1ccc(C(=O)N2[C@H]3CC[C@H](c4cc(C(F)F)nc5ncnn45)[C@@H]2CC3)cc1Cl.S.S.S
InChIInChI=1S/C21H20ClF2N5O.3H2S/c1-11-2-3-12(8-15(11)22)20(30)28-13-4-6-14(17(28)7-5-13)18-9-16(19(23)24)27-21-25-10-26-29(18)21;;;/h2-3,8-10,13-14,17,19H,4-7H2,1H3;3*1H2/t13-,14-,17-;;;/m0.../s1
InChIKeyYWFNWHRBCVHYLX-QXNIQAGPSA-N
XLogP4.91
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.12
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane 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 (3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane?
The IUPAC name of (3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane (CID 162032589) is (3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane.
What is the SMILES notation for (3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane?
The canonical SMILES for (3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane is Cc1ccc(C(=O)N2[C@H]3CC[C@H](c4cc(C(F)F)nc5ncnn45)[C@@H]2CC3)cc1Cl.S.S.S.
What is the InChIKey of (3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane?
The InChIKey is YWFNWHRBCVHYLX-QXNIQAGPSA-N. The full InChI is InChI=1S/C21H20ClF2N5O.3H2S/c1-11-2-3-12(8-15(11)22)20(30)28-13-4-6-14(17(28)7-5-13)18-9-16(19(23)24)27-21-25-10-26-29(18)21;;;/h2-3,8-10,13-14,17,19H,4-7H2,1H3;3*1H2/t13-,14-,17-;;;/m0.../s1.
What are the key properties of (3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane?
(3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane has a molecular weight of 534.12 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane is sourced from PubChem (CID 162032589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).