3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline

C21H18ClN5S — CID 8918013

IUPAC3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline
SMILESCc1c(Cl)c(CSc2nnc(-c3cccnc3)n2C2CC2)nc2ccccc12
InChIInChI=1S/C21H18ClN5S/c1-13-16-6-2-3-7-17(16)24-18(19(13)22)12-28-21-26-25-20(27(21)15-8-9-15)14-5-4-10-23-11-14/h2-7,10-11,15H,8-9,12H2,1H3
InChIKeyFGGPVUJTGMOMHU-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.48
Rot. Bonds5

About 3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline

3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline (PubChem CID 8918013) has the molecular formula C21H18ClN5S and a molecular weight of 407.93 g/mol. Its IUPAC name is 3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline.

Molecular Properties

Compound Name3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline
PubChem CID8918013
Molecular FormulaC21H18ClN5S
Molecular Weight407.93 g/mol
Exact Mass407.10
IUPAC Name3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline
SMILESCc1c(Cl)c(CSc2nnc(-c3cccnc3)n2C2CC2)nc2ccccc12
InChIInChI=1S/C21H18ClN5S/c1-13-16-6-2-3-7-17(16)24-18(19(13)22)12-28-21-26-25-20(27(21)15-8-9-15)14-5-4-10-23-11-14/h2-7,10-11,15H,8-9,12H2,1H3
InChIKeyFGGPVUJTGMOMHU-UHFFFAOYSA-N
XLogP5.48
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 38079643
2-chloro-6-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 99812253
4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 55544559
3-(3-chlorophenyl)-5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38081992
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 8917020
5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 110922490
1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylcyclohexan-1-ol
CID 111476295
5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole
CID 24671058
7-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46486444
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8917724
N-[4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 24671045
3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline
CID 18130303

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline?
The IUPAC name of 3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline (CID 8918013) is 3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline.
What is the SMILES notation for 3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline?
The canonical SMILES for 3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline is Cc1c(Cl)c(CSc2nnc(-c3cccnc3)n2C2CC2)nc2ccccc12.
What is the InChIKey of 3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline?
The InChIKey is FGGPVUJTGMOMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5S/c1-13-16-6-2-3-7-17(16)24-18(19(13)22)12-28-21-26-25-20(27(21)15-8-9-15)14-5-4-10-23-11-14/h2-7,10-11,15H,8-9,12H2,1H3.
What are the key properties of 3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline?
3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline has a molecular weight of 407.93 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline is sourced from PubChem (CID 8918013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).