5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole

C21H23N7S — CID 10076683

IUPAC5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H23N7S/c1-3-4-9-19-22-25-21(29-2)28(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)20-23-26-27-24-20/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,23,24,26,27)
InChIKeyKYBBOYHLQBAARV-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.24
Rot. Bonds8

About 5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10076683) has the molecular formula C21H23N7S and a molecular weight of 405.53 g/mol. Its IUPAC name is 5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10076683
Molecular FormulaC21H23N7S
Molecular Weight405.53 g/mol
Exact Mass405.17
IUPAC Name5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H23N7S/c1-3-4-9-19-22-25-21(29-2)28(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)20-23-26-27-24-20/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,23,24,26,27)
InChIKeyKYBBOYHLQBAARV-UHFFFAOYSA-N
XLogP4.24
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole (CID 10076683) is 5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nnc(SC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is KYBBOYHLQBAARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7S/c1-3-4-9-19-22-25-21(29-2)28(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)20-23-26-27-24-20/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,23,24,26,27).
What are the key properties of 5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 405.53 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10076683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).