(4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile

C15H17N5O2S — CID 125142433

IUPAC(4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
SMILESCCn1c(S[C@H](C)CCC#N)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N5O2S/c1-3-19-14(12-6-8-13(9-7-12)20(21)22)17-18-15(19)23-11(2)5-4-10-16/h6-9,11H,3-5H2,1-2H3/t11-/m1/s1
InChIKeyNGUIBIBFYSTAIB-LLVKDONJSA-N
MW331.40 g/mol
LogP3.66
Rot. Bonds7

About (4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile

(4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile (PubChem CID 125142433) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is (4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile.

Molecular Properties

Compound Name(4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
PubChem CID125142433
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name(4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
SMILESCCn1c(S[C@H](C)CCC#N)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N5O2S/c1-3-19-14(12-6-8-13(9-7-12)20(21)22)17-18-15(19)23-11(2)5-4-10-16/h6-9,11H,3-5H2,1-2H3/t11-/m1/s1
InChIKeyNGUIBIBFYSTAIB-LLVKDONJSA-N
XLogP3.66
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.66
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

2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1123922
ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 25317664
(2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile
CID 95168422
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 3140148
(2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 51601946
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42902350
2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2673020
ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 134066240
4-[5-(cyanomethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 23761296
4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 133420883
4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline
CID 133444102
(2R)-2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 135627165

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The IUPAC name of (4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile (CID 125142433) is (4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile.
What is the SMILES notation for (4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The canonical SMILES for (4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile is CCn1c(S[C@H](C)CCC#N)nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The InChIKey is NGUIBIBFYSTAIB-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-3-19-14(12-6-8-13(9-7-12)20(21)22)17-18-15(19)23-11(2)5-4-10-16/h6-9,11H,3-5H2,1-2H3/t11-/m1/s1.
What are the key properties of (4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
(4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile has a molecular weight of 331.40 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile is sourced from PubChem (CID 125142433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).