(R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol

C17H16N4O3S — CID 7380461

IUPAC(R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol
SMILESCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](O)c1ccccc1
InChIInChI=1S/C17H16N4O3S/c1-20-16(15(22)13-5-3-2-4-6-13)18-19-17(20)25-11-12-7-9-14(10-8-12)21(23)24/h2-10,15,22H,11H2,1H3/t15-/m1/s1
InChIKeyPPPODDLAWROAQL-OAHLLOKOSA-N
MW356.41 g/mol
LogP3.10
Rot. Bonds6

About (R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol

(R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol (PubChem CID 7380461) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is (R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol
PubChem CID7380461
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name(R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol
SMILESCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](O)c1ccccc1
InChIInChI=1S/C17H16N4O3S/c1-20-16(15(22)13-5-3-2-4-6-13)18-19-17(20)25-11-12-7-9-14(10-8-12)21(23)24/h2-10,15,22H,11H2,1H3/t15-/m1/s1
InChIKeyPPPODDLAWROAQL-OAHLLOKOSA-N
XLogP3.10
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 2966202
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2659873
3-methyl-N-[2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 4291989
N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124549156
3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 43884873
4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 43866620
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
N-benzyl-2-[[5-[(R)-hydroxy(phenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 992673
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 124550123
3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 758282
(S)-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol
CID 7394360

Frequently Asked Questions

What is the IUPAC name of (R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol?
The IUPAC name of (R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol (CID 7380461) is (R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol.
What is the SMILES notation for (R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol?
The canonical SMILES for (R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol is Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](O)c1ccccc1.
What is the InChIKey of (R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol?
The InChIKey is PPPODDLAWROAQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-20-16(15(22)13-5-3-2-4-6-13)18-19-17(20)25-11-12-7-9-14(10-8-12)21(23)24/h2-10,15,22H,11H2,1H3/t15-/m1/s1.
What are the key properties of (R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol?
(R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol has a molecular weight of 356.41 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol is sourced from PubChem (CID 7380461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).