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

C11H17N5OS — CID 63905798

IUPAC2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCCCn1c(SCC(N)(C#N)C2CC2)n[nH]c1=O
InChIInChI=1S/C11H17N5OS/c1-2-5-16-9(17)14-15-10(16)18-7-11(13,6-12)8-3-4-8/h8H,2-5,7,13H2,1H3,(H,14,17)
InChIKeyRXTVYXSTYVVPHA-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.70
Rot. Bonds6

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

2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 63905798) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
PubChem CID63905798
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCCCn1c(SCC(N)(C#N)C2CC2)n[nH]c1=O
InChIInChI=1S/C11H17N5OS/c1-2-5-16-9(17)14-15-10(16)18-7-11(13,6-12)8-3-4-8/h8H,2-5,7,13H2,1H3,(H,14,17)
InChIKeyRXTVYXSTYVVPHA-UHFFFAOYSA-N
XLogP0.70
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile
CID 63905604
2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63920660
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
2-amino-2-cyclopropyl-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63919086
2,2-dimethyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanehydrazide
CID 79630616
2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 55129192
3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64634515
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63905977
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8629308
2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 106805377
3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 100688321

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 63905798) is 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is CCCn1c(SCC(N)(C#N)C2CC2)n[nH]c1=O.
What is the InChIKey of 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The InChIKey is RXTVYXSTYVVPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-2-5-16-9(17)14-15-10(16)18-7-11(13,6-12)8-3-4-8/h8H,2-5,7,13H2,1H3,(H,14,17).
What are the key properties of 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 267.36 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 63905798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).