2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole

C21H22ClN7S — CID 56528032

IUPAC2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole
SMILESCn1c(SCCCCCn2nnc(-c3ccccc3)n2)nnc1-c1ccccc1Cl
InChIInChI=1S/C21H22ClN7S/c1-28-20(17-12-6-7-13-18(17)22)24-25-21(28)30-15-9-3-8-14-29-26-19(23-27-29)16-10-4-2-5-11-16/h2,4-7,10-13H,3,8-9,14-15H2,1H3
InChIKeyUSBVBHBWDARCIV-UHFFFAOYSA-N
MW439.98 g/mol
LogP4.75
Rot. Bonds9

About 2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole

2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole (PubChem CID 56528032) has the molecular formula C21H22ClN7S and a molecular weight of 439.98 g/mol. Its IUPAC name is 2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole.

Molecular Properties

Compound Name2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole
PubChem CID56528032
Molecular FormulaC21H22ClN7S
Molecular Weight439.98 g/mol
Exact Mass439.13
IUPAC Name2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole
SMILESCn1c(SCCCCCn2nnc(-c3ccccc3)n2)nnc1-c1ccccc1Cl
InChIInChI=1S/C21H22ClN7S/c1-28-20(17-12-6-7-13-18(17)22)24-25-21(28)30-15-9-3-8-14-29-26-19(23-27-29)16-10-4-2-5-11-16/h2,4-7,10-13H,3,8-9,14-15H2,1H3
InChIKeyUSBVBHBWDARCIV-UHFFFAOYSA-N
XLogP4.75
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole with MolForge

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Related Compounds

1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7690528
3-(2-chlorophenyl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1,2,4-triazole
CID 55309077
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl benzoate
CID 7690455
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 4039533
3-(2-chlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690305
5-(2-chlorophenyl)-2-(3-phenylpropyl)tetrazole
CID 56974037
N-methyl-5-(5-phenyltetrazol-2-yl)pentan-1-amine
CID 62447153
3-(2-chlorophenyl)-4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7690304
N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3929341
3-(2-chlorophenyl)-4-methyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 7690316
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole
CID 1241893
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2042261

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole?
The IUPAC name of 2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole (CID 56528032) is 2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole.
What is the SMILES notation for 2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole?
The canonical SMILES for 2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole is Cn1c(SCCCCCn2nnc(-c3ccccc3)n2)nnc1-c1ccccc1Cl.
What is the InChIKey of 2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole?
The InChIKey is USBVBHBWDARCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7S/c1-28-20(17-12-6-7-13-18(17)22)24-25-21(28)30-15-9-3-8-14-29-26-19(23-27-29)16-10-4-2-5-11-16/h2,4-7,10-13H,3,8-9,14-15H2,1H3.
What are the key properties of 2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole?
2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole has a molecular weight of 439.98 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]-5-phenyltetrazole is sourced from PubChem (CID 56528032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).