2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline

C13H12ClN5S — CID 8005328

IUPAC2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline
SMILESCc1ccc2cc(CSc3nnnn3C)c(Cl)nc2c1
InChIInChI=1S/C13H12ClN5S/c1-8-3-4-9-6-10(12(14)15-11(9)5-8)7-20-13-16-17-18-19(13)2/h3-6H,7H2,1-2H3
InChIKeyKFGPJPXUADLTPN-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.01
Rot. Bonds3

About 2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline

2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline (PubChem CID 8005328) has the molecular formula C13H12ClN5S and a molecular weight of 305.79 g/mol. Its IUPAC name is 2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline.

Molecular Properties

Compound Name2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline
PubChem CID8005328
Molecular FormulaC13H12ClN5S
Molecular Weight305.79 g/mol
Exact Mass305.05
IUPAC Name2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline
SMILESCc1ccc2cc(CSc3nnnn3C)c(Cl)nc2c1
InChIInChI=1S/C13H12ClN5S/c1-8-3-4-9-6-10(12(14)15-11(9)5-8)7-20-13-16-17-18-19(13)2/h3-6H,7H2,1-2H3
InChIKeyKFGPJPXUADLTPN-UHFFFAOYSA-N
XLogP3.01
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate
CID 77060694
4-chloro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]aniline
CID 43350210
2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine
CID 43249283
4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine
CID 66232112
2-chloro-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyridine
CID 79037574
2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline
CID 60626041
2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 9458418
2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline
CID 60652277
6-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenanthridine
CID 23965795
2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 2494654
2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 115460822
1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
CID 39528741

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline?
The IUPAC name of 2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline (CID 8005328) is 2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline.
What is the SMILES notation for 2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline?
The canonical SMILES for 2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline is Cc1ccc2cc(CSc3nnnn3C)c(Cl)nc2c1.
What is the InChIKey of 2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline?
The InChIKey is KFGPJPXUADLTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5S/c1-8-3-4-9-6-10(12(14)15-11(9)5-8)7-20-13-16-17-18-19(13)2/h3-6H,7H2,1-2H3.
What are the key properties of 2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline?
2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline has a molecular weight of 305.79 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline is sourced from PubChem (CID 8005328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).