3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole

C14H12ClN3OS — CID 580582

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccco1
InChIInChI=1S/C14H12ClN3OS/c1-18-13(12-3-2-8-19-12)16-17-14(18)20-9-10-4-6-11(15)7-5-10/h2-8H,9H2,1H3
InChIKeyHVOIFSIXSRRUNQ-UHFFFAOYSA-N
MW305.79 g/mol
LogP4.02
Rot. Bonds4

About 3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole

3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 580582) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
PubChem CID580582
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccco1
InChIInChI=1S/C14H12ClN3OS/c1-18-13(12-3-2-8-19-12)16-17-14(18)20-9-10-4-6-11(15)7-5-10/h2-8H,9H2,1H3
InChIKeyHVOIFSIXSRRUNQ-UHFFFAOYSA-N
XLogP4.02
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 936750
3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 95900133
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7311197
6-chloro-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 40524762
3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7416421
3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 91755704
3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-amine
CID 92931154
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752
3-(4-chlorophenyl)-4-methyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7210417
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724331
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7816178

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (CID 580582) is 3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccco1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is HVOIFSIXSRRUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-18-13(12-3-2-8-19-12)16-17-14(18)20-9-10-4-6-11(15)7-5-10/h2-8H,9H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 305.79 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 580582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).