[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone

C19H24N6O4S — CID 55337758

IUPAC[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILESCn1cnnc1Sc1ccc(C(=O)N2CCN(CC3CCCO3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N6O4S/c1-22-13-20-21-19(22)30-17-5-4-14(11-16(17)25(27)28)18(26)24-8-6-23(7-9-24)12-15-3-2-10-29-15/h4-5,11,13,15H,2-3,6-10,12H2,1H3
InChIKeyVYJUXIYSUDIHIT-UHFFFAOYSA-N
MW432.51 g/mol
LogP1.81
Rot. Bonds6

About [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone

[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 55337758) has the molecular formula C19H24N6O4S and a molecular weight of 432.51 g/mol. Its IUPAC name is [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID55337758
Molecular FormulaC19H24N6O4S
Molecular Weight432.51 g/mol
Exact Mass432.16
IUPAC Name[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILESCn1cnnc1Sc1ccc(C(=O)N2CCN(CC3CCCO3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N6O4S/c1-22-13-20-21-19(22)30-17-5-4-14(11-16(17)25(27)28)18(26)24-8-6-23(7-9-24)12-15-3-2-10-29-15/h4-5,11,13,15H,2-3,6-10,12H2,1H3
InChIKeyVYJUXIYSUDIHIT-UHFFFAOYSA-N
XLogP1.81
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.81
H-Bond Donors ≤ 50
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

azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 26761229
(3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 121333742
[4-(methylaminomethyl)piperidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone;hydrochloride
CID 119543164
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23826653
(2S)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119366249
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 120656235
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55389320
[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone
CID 24508498
[(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 40987282
(2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 42930552
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 46516961

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (CID 55337758) is [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is Cn1cnnc1Sc1ccc(C(=O)N2CCN(CC3CCCO3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is VYJUXIYSUDIHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4S/c1-22-13-20-21-19(22)30-17-5-4-14(11-16(17)25(27)28)18(26)24-8-6-23(7-9-24)12-15-3-2-10-29-15/h4-5,11,13,15H,2-3,6-10,12H2,1H3.
What are the key properties of [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 432.51 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55337758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).