[5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol

C16H16N6O3S — CID 133385417

IUPAC[5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCCc1cc(Sc2nnc(CO)n2C)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H16N6O3S/c1-3-11-8-14(26-16-20-19-13(9-23)21(16)2)18-15(17-11)10-4-6-12(7-5-10)22(24)25/h4-8,23H,3,9H2,1-2H3
InChIKeyOFBRSQIMTUPQBV-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.39
Rot. Bonds6

About [5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol

[5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol (PubChem CID 133385417) has the molecular formula C16H16N6O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is [5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol
PubChem CID133385417
Molecular FormulaC16H16N6O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Name[5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCCc1cc(Sc2nnc(CO)n2C)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H16N6O3S/c1-3-11-8-14(26-16-20-19-13(9-23)21(16)2)18-15(17-11)10-4-6-12(7-5-10)22(24)25/h4-8,23H,3,9H2,1-2H3
InChIKeyOFBRSQIMTUPQBV-UHFFFAOYSA-N
XLogP2.39
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.39
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

(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 71861501
[4-methyl-5-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385450
[5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 133385433
[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol
CID 133385396
(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 122049460
1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol
CID 133274792
1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133285317
[4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 113301758
[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385438
(2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 100670022
N-(cyclobutylmethyl)-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 60567693
trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol
CID 97185430

Frequently Asked Questions

What is the IUPAC name of [5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol (CID 133385417) is [5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol is CCc1cc(Sc2nnc(CO)n2C)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is OFBRSQIMTUPQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S/c1-3-11-8-14(26-16-20-19-13(9-23)21(16)2)18-15(17-11)10-4-6-12(7-5-10)22(24)25/h4-8,23H,3,9H2,1-2H3.
What are the key properties of [5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol?
[5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 372.41 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 133385417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).