1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole

C26H22N6S4 — CID 139191593

IUPAC1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole
SMILESCC1=C(C)SC(=C2SC(c3cnnn3Cc3ccccc3)=C(c3cnnn3Cc3ccccc3)S2)S1
InChIInChI=1S/C26H22N6S4/c1-17-18(2)34-25(33-17)26-35-23(21-13-27-29-31(21)15-19-9-5-3-6-10-19)24(36-26)22-14-28-30-32(22)16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3
InChIKeySXUFCMMZHMNSBF-UHFFFAOYSA-N
MW546.77 g/mol
LogP7.13
Rot. Bonds6

About 1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole

1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole (PubChem CID 139191593) has the molecular formula C26H22N6S4 and a molecular weight of 546.77 g/mol. Its IUPAC name is 1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole.

Molecular Properties

Compound Name1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole
PubChem CID139191593
Molecular FormulaC26H22N6S4
Molecular Weight546.77 g/mol
Exact Mass546.08
IUPAC Name1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole
SMILESCC1=C(C)SC(=C2SC(c3cnnn3Cc3ccccc3)=C(c3cnnn3Cc3ccccc3)S2)S1
InChIInChI=1S/C26H22N6S4/c1-17-18(2)34-25(33-17)26-35-23(21-13-27-29-31(21)15-19-9-5-3-6-10-19)24(36-26)22-14-28-30-32(22)16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3
InChIKeySXUFCMMZHMNSBF-UHFFFAOYSA-N
XLogP7.13
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.77
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-benzyl-5-(2-chlorophenyl)triazole
CID 102338110
1-[(3-methylphenyl)methyl]-5-phenyltriazole
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CID 11687175
3-(3-benzyltriazol-4-yl)propanoic acid
CID 83644743
methyl 3-benzyltriazole-4-carboxylate
CID 12651410
2-(3-benzyltriazol-4-yl)ethanamine;hydrochloride
CID 90489043
3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
CID 82221921
(1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine
CID 165452487
3-(3-benzyltriazol-4-yl)propan-1-amine
CID 84681932
3-(3-benzyltriazol-4-yl)propan-1-ol
CID 178053444
3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid
CID 84705120
[4-[[5-(3-methoxyphenyl)triazol-1-yl]methyl]phenyl]methanamine
CID 82222321

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole?
The IUPAC name of 1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole (CID 139191593) is 1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole.
What is the SMILES notation for 1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole?
The canonical SMILES for 1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole is CC1=C(C)SC(=C2SC(c3cnnn3Cc3ccccc3)=C(c3cnnn3Cc3ccccc3)S2)S1.
What is the InChIKey of 1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole?
The InChIKey is SXUFCMMZHMNSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6S4/c1-17-18(2)34-25(33-17)26-35-23(21-13-27-29-31(21)15-19-9-5-3-6-10-19)24(36-26)22-14-28-30-32(22)16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3.
What are the key properties of 1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole?
1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole has a molecular weight of 546.77 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[5-(3-benzyltriazol-4-yl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]triazole is sourced from PubChem (CID 139191593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).