4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol

C22H23N5O5S — CID 171395540

IUPAC4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(CSc2nnc(C3CCC(O)CC3)n2Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N5O5S/c28-20-8-6-17(7-9-20)21-23-24-22(25(21)13-15-4-2-1-3-5-15)33-14-16-10-18(26(29)30)12-19(11-16)27(31)32/h1-5,10-12,17,20,28H,6-9,13-14H2
InChIKeyRWLMZVQDNLZSBQ-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.45
Rot. Bonds8

About 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol

4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol (PubChem CID 171395540) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol
PubChem CID171395540
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(CSc2nnc(C3CCC(O)CC3)n2Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N5O5S/c28-20-8-6-17(7-9-20)21-23-24-22(25(21)13-15-4-2-1-3-5-15)33-14-16-10-18(26(29)30)12-19(11-16)27(31)32/h1-5,10-12,17,20,28H,6-9,13-14H2
InChIKeyRWLMZVQDNLZSBQ-UHFFFAOYSA-N
XLogP4.45
TPSA137.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4788379
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
CID 35985801
4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 155554107
4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 7989066
4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682
4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155540002
4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 46541275
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023
4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 4596781
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 8522943
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7989077

Frequently Asked Questions

What is the IUPAC name of 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol (CID 171395540) is 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol is O=[N+]([O-])c1cc(CSc2nnc(C3CCC(O)CC3)n2Cc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The InChIKey is RWLMZVQDNLZSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c28-20-8-6-17(7-9-20)21-23-24-22(25(21)13-15-4-2-1-3-5-15)33-14-16-10-18(26(29)30)12-19(11-16)27(31)32/h1-5,10-12,17,20,28H,6-9,13-14H2.
What are the key properties of 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol?
4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol has a molecular weight of 469.52 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol is sourced from PubChem (CID 171395540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).