1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol

C12H14N4O3S — CID 63835088

IUPAC1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
SMILESCc1nnc(Sc2ccc(C(C)O)cc2[N+](=O)[O-])n1C
InChIInChI=1S/C12H14N4O3S/c1-7(17)9-4-5-11(10(6-9)16(18)19)20-12-14-13-8(2)15(12)3/h4-7,17H,1-3H3
InChIKeyCXHXXNIRWFCRJJ-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.24
Rot. Bonds4

About 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol

1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol (PubChem CID 63835088) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
PubChem CID63835088
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
SMILESCc1nnc(Sc2ccc(C(C)O)cc2[N+](=O)[O-])n1C
InChIInChI=1S/C12H14N4O3S/c1-7(17)9-4-5-11(10(6-9)16(18)19)20-12-14-13-8(2)15(12)3/h4-7,17H,1-3H3
InChIKeyCXHXXNIRWFCRJJ-UHFFFAOYSA-N
XLogP2.24
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol?
The IUPAC name of 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol (CID 63835088) is 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol is Cc1nnc(Sc2ccc(C(C)O)cc2[N+](=O)[O-])n1C.
What is the InChIKey of 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol?
The InChIKey is CXHXXNIRWFCRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7(17)9-4-5-11(10(6-9)16(18)19)20-12-14-13-8(2)15(12)3/h4-7,17H,1-3H3.
What are the key properties of 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol?
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol has a molecular weight of 294.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol is sourced from PubChem (CID 63835088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).