2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C13H11N5O2S — CID 2673020

IUPAC2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESC=CCn1c(SCC#N)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N5O2S/c1-2-8-17-12(15-16-13(17)21-9-7-14)10-3-5-11(6-4-10)18(19)20/h2-6H,1,8-9H2
InChIKeyBVAYAMXVSLSQHV-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.65
Rot. Bonds6

About 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 2673020) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID2673020
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESC=CCn1c(SCC#N)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N5O2S/c1-2-8-17-12(15-16-13(17)21-9-7-14)10-3-5-11(6-4-10)18(19)20/h2-6H,1,8-9H2
InChIKeyBVAYAMXVSLSQHV-UHFFFAOYSA-N
XLogP2.65
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 134066400
3-(4-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3642332
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37083287
N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2673495
(2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 51601946
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1319779
ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 4737246
N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1315275
3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 38113705
ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 134066240
4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 3572519
2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 704169

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 2673020) is 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is C=CCn1c(SCC#N)nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is BVAYAMXVSLSQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c1-2-8-17-12(15-16-13(17)21-9-7-14)10-3-5-11(6-4-10)18(19)20/h2-6H,1,8-9H2.
What are the key properties of 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 301.33 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 2673020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).