6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine

C14H13Cl2N5S — CID 60612411

IUPAC6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
SMILESC=CCn1c(C)nnc1SCc1cn2cc(Cl)cc(Cl)c2n1
InChIInChI=1S/C14H13Cl2N5S/c1-3-4-21-9(2)18-19-14(21)22-8-11-7-20-6-10(15)5-12(16)13(20)17-11/h3,5-7H,1,4,8H2,2H3
InChIKeyQBPJACLKYUZVBY-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.02
Rot. Bonds5

About 6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine

6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine (PubChem CID 60612411) has the molecular formula C14H13Cl2N5S and a molecular weight of 354.27 g/mol. Its IUPAC name is 6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
PubChem CID60612411
Molecular FormulaC14H13Cl2N5S
Molecular Weight354.27 g/mol
Exact Mass353.03
IUPAC Name6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
SMILESC=CCn1c(C)nnc1SCc1cn2cc(Cl)cc(Cl)c2n1
InChIInChI=1S/C14H13Cl2N5S/c1-3-4-21-9(2)18-19-14(21)22-8-11-7-20-6-10(15)5-12(16)13(20)17-11/h3,5-7H,1,4,8H2,2H3
InChIKeyQBPJACLKYUZVBY-UHFFFAOYSA-N
XLogP4.02
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazole
CID 71880803
5-[(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 52830020
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47119486
2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 47140825
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylimidazo[1,2-a]pyridine
CID 112784428
3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17136406
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60593744
3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19715821
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2048259
4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2451950
1-(3,4-dichlorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764227
3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096172

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine?
The IUPAC name of 6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine (CID 60612411) is 6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine is C=CCn1c(C)nnc1SCc1cn2cc(Cl)cc(Cl)c2n1.
What is the InChIKey of 6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine?
The InChIKey is QBPJACLKYUZVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5S/c1-3-4-21-9(2)18-19-14(21)22-8-11-7-20-6-10(15)5-12(16)13(20)17-11/h3,5-7H,1,4,8H2,2H3.
What are the key properties of 6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine?
6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine has a molecular weight of 354.27 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 60612411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).