5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole

C13H14ClN7S — CID 34793473

IUPAC5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
SMILESCCCn1nnnc1CSc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClN7S/c1-2-7-21-11(16-19-20-21)8-22-13-15-12(17-18-13)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17,18)
InChIKeyYPVWMROCQOTMRE-UHFFFAOYSA-N
MW335.82 g/mol
LogP2.81
Rot. Bonds6

About 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole

5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole (PubChem CID 34793473) has the molecular formula C13H14ClN7S and a molecular weight of 335.82 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
PubChem CID34793473
Molecular FormulaC13H14ClN7S
Molecular Weight335.82 g/mol
Exact Mass335.07
IUPAC Name5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
SMILESCCCn1nnnc1CSc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClN7S/c1-2-7-21-11(16-19-20-21)8-22-13-15-12(17-18-13)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17,18)
InChIKeyYPVWMROCQOTMRE-UHFFFAOYSA-N
XLogP2.81
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole?
The IUPAC name of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole (CID 34793473) is 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole?
The canonical SMILES for 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole is CCCn1nnnc1CSc1n[nH]c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole?
The InChIKey is YPVWMROCQOTMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN7S/c1-2-7-21-11(16-19-20-21)8-22-13-15-12(17-18-13)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17,18).
What are the key properties of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole?
5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole has a molecular weight of 335.82 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole is sourced from PubChem (CID 34793473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).