4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole

C17H17ClFN5S — CID 97444935

IUPAC4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2nc([C@H]3CCNC3)n(Cc3c(F)cccc3Cl)n2)cs1
InChIInChI=1S/C17H17ClFN5S/c1-10-21-15(9-25-10)16-22-17(11-5-6-20-7-11)24(23-16)8-12-13(18)3-2-4-14(12)19/h2-4,9,11,20H,5-8H2,1H3/t11-/m0/s1
InChIKeyBKEBQKBQPOTCMG-NSHDSACASA-N
MW377.88 g/mol
LogP3.63
Rot. Bonds4

About 4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole

4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole (PubChem CID 97444935) has the molecular formula C17H17ClFN5S and a molecular weight of 377.88 g/mol. Its IUPAC name is 4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
PubChem CID97444935
Molecular FormulaC17H17ClFN5S
Molecular Weight377.88 g/mol
Exact Mass377.09
IUPAC Name4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2nc([C@H]3CCNC3)n(Cc3c(F)cccc3Cl)n2)cs1
InChIInChI=1S/C17H17ClFN5S/c1-10-21-15(9-25-10)16-22-17(11-5-6-20-7-11)24(23-16)8-12-13(18)3-2-4-14(12)19/h2-4,9,11,20H,5-8H2,1H3/t11-/m0/s1
InChIKeyBKEBQKBQPOTCMG-NSHDSACASA-N
XLogP3.63
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole 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 4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole (CID 97444935) is 4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole is Cc1nc(-c2nc([C@H]3CCNC3)n(Cc3c(F)cccc3Cl)n2)cs1.
What is the InChIKey of 4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The InChIKey is BKEBQKBQPOTCMG-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClFN5S/c1-10-21-15(9-25-10)16-22-17(11-5-6-20-7-11)24(23-16)8-12-13(18)3-2-4-14(12)19/h2-4,9,11,20H,5-8H2,1H3/t11-/m0/s1.
What are the key properties of 4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole has a molecular weight of 377.88 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 97444935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).