1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol

C20H20N4O4S — CID 46796767

IUPAC1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)CSc2nnc(C3CC3)n2-c2ccccc2)c1
InChIInChI=1S/C20H20N4O4S/c25-17(12-28-18-8-4-7-16(11-18)24(26)27)13-29-20-22-21-19(14-9-10-14)23(20)15-5-2-1-3-6-15/h1-8,11,14,17,25H,9-10,12-13H2
InChIKeySLFJEVDLVJAQNJ-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.58
Rot. Bonds9

About 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol

1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 46796767) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
PubChem CID46796767
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)CSc2nnc(C3CC3)n2-c2ccccc2)c1
InChIInChI=1S/C20H20N4O4S/c25-17(12-28-18-8-4-7-16(11-18)24(26)27)13-29-20-22-21-19(14-9-10-14)23(20)15-5-2-1-3-6-15/h1-8,11,14,17,25H,9-10,12-13H2
InChIKeySLFJEVDLVJAQNJ-UHFFFAOYSA-N
XLogP3.58
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 40661866
1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410410
(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 31569922
1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
CID 55410196
3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18091192
1-(3-nitrophenoxy)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410297
N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55598366
1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol
CID 17472535
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 112796234
(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40661835
1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 42933886
1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 5160986

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol (CID 46796767) is 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1cccc(OCC(O)CSc2nnc(C3CC3)n2-c2ccccc2)c1.
What is the InChIKey of 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is SLFJEVDLVJAQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c25-17(12-28-18-8-4-7-16(11-18)24(26)27)13-29-20-22-21-19(14-9-10-14)23(20)15-5-2-1-3-6-15/h1-8,11,14,17,25H,9-10,12-13H2.
What are the key properties of 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol?
1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 412.47 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 46796767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).