2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C17H13N5O2S — CID 1355719

IUPAC2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(-n2ncnc2-c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C17H13N5O2S/c18-9-14-13-3-1-2-4-15(13)25-17(14)21-16(19-10-20-21)11-5-7-12(8-6-11)22(23)24/h5-8,10H,1-4H2
InChIKeyPBDMWXFVXLBSDC-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.65
Rot. Bonds3

About 2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 1355719) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID1355719
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Name2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(-n2ncnc2-c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C17H13N5O2S/c18-9-14-13-3-1-2-4-15(13)25-17(14)21-16(19-10-20-21)11-5-7-12(8-6-11)22(23)24/h5-8,10H,1-4H2
InChIKeyPBDMWXFVXLBSDC-UHFFFAOYSA-N
XLogP3.65
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
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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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 2950977
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
CID 60617432
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891
2-[(1S,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 154808161
2-[(4-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5056041
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitroimidazol-1-yl)acetamide
CID 39030507
1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole
CID 784675
N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 999051
2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate
CID 7393505
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide
CID 19276739
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 1355719) is 2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(-n2ncnc2-c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2.
What is the InChIKey of 2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is PBDMWXFVXLBSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c18-9-14-13-3-1-2-4-15(13)25-17(14)21-16(19-10-20-21)11-5-7-12(8-6-11)22(23)24/h5-8,10H,1-4H2.
What are the key properties of 2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 351.39 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 1355719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).