3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine

C24H22N6OS — CID 35498840

IUPAC3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-n2c(CSc3nnc(-c4ccc(C)cc4)n3N)nc3ccccc32)cc1
InChIInChI=1S/C24H22N6OS/c1-16-7-9-17(10-8-16)23-27-28-24(30(23)25)32-15-22-26-20-5-3-4-6-21(20)29(22)18-11-13-19(31-2)14-12-18/h3-14H,15,25H2,1-2H3
InChIKeySNMFTRXKIJWSPX-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.61
Rot. Bonds6

About 3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine

3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine (PubChem CID 35498840) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
PubChem CID35498840
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-n2c(CSc3nnc(-c4ccc(C)cc4)n3N)nc3ccccc32)cc1
InChIInChI=1S/C24H22N6OS/c1-16-7-9-17(10-8-16)23-27-28-24(30(23)25)32-15-22-26-20-5-3-4-6-21(20)29(22)18-11-13-19(31-2)14-12-18/h3-14H,15,25H2,1-2H3
InChIKeySNMFTRXKIJWSPX-UHFFFAOYSA-N
XLogP4.61
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35499450
1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 35500310
1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 35499087
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
CID 35500322
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
CID 35500386
3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320
3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 7879620
1-(4-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 166203906
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 937212
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2524873
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 3710071
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2662526

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine (CID 35498840) is 3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine is COc1ccc(-n2c(CSc3nnc(-c4ccc(C)cc4)n3N)nc3ccccc32)cc1.
What is the InChIKey of 3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The InChIKey is SNMFTRXKIJWSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-16-7-9-17(10-8-16)23-27-28-24(30(23)25)32-15-22-26-20-5-3-4-6-21(20)29(22)18-11-13-19(31-2)14-12-18/h3-14H,15,25H2,1-2H3.
What are the key properties of 3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine has a molecular weight of 442.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 35498840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).