2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

C12H13N5OS — CID 115500081

IUPAC2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCCCn1c(Sc2ccc(N)c(C#N)c2)n[nH]c1=O
InChIInChI=1S/C12H13N5OS/c1-2-5-17-11(18)15-16-12(17)19-9-3-4-10(14)8(6-9)7-13/h3-4,6H,2,5,14H2,1H3,(H,15,18)
InChIKeyNCLRFIFJRKWTMQ-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.59
Rot. Bonds4

About 2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 115500081) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID115500081
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCCCn1c(Sc2ccc(N)c(C#N)c2)n[nH]c1=O
InChIInChI=1S/C12H13N5OS/c1-2-5-17-11(18)15-16-12(17)19-9-3-4-10(14)8(6-9)7-13/h3-4,6H,2,5,14H2,1H3,(H,15,18)
InChIKeyNCLRFIFJRKWTMQ-UHFFFAOYSA-N
XLogP1.59
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 113324164
2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62947335
2-amino-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 115500082
3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63676563
3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 82813737
3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 102818492
3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 113317092
2-bromo-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 114061047
2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 104717562
3-(2-amino-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882302
3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 116798254
3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 83129119

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 115500081) is 2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is CCCn1c(Sc2ccc(N)c(C#N)c2)n[nH]c1=O.
What is the InChIKey of 2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is NCLRFIFJRKWTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-2-5-17-11(18)15-16-12(17)19-9-3-4-10(14)8(6-9)7-13/h3-4,6H,2,5,14H2,1H3,(H,15,18).
What are the key properties of 2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 275.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 115500081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).