5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile

C14H23N5OS — CID 62882211

IUPAC5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCC(C)NC(C)(C#N)CCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H23N5OS/c1-10(2)16-14(3,9-15)7-4-8-21-13-18-17-12(20)19(13)11-5-6-11/h10-11,16H,4-8H2,1-3H3,(H,17,20)
InChIKeyRXALBFFPMBUQQV-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.06
Rot. Bonds8

About 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile

5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 62882211) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID62882211
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCC(C)NC(C)(C#N)CCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H23N5OS/c1-10(2)16-14(3,9-15)7-4-8-21-13-18-17-12(20)19(13)11-5-6-11/h10-11,16H,4-8H2,1-3H3,(H,17,20)
InChIKeyRXALBFFPMBUQQV-UHFFFAOYSA-N
XLogP2.06
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile (CID 62882211) is 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile is CC(C)NC(C)(C#N)CCCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is RXALBFFPMBUQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-10(2)16-14(3,9-15)7-4-8-21-13-18-17-12(20)19(13)11-5-6-11/h10-11,16H,4-8H2,1-3H3,(H,17,20).
What are the key properties of 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 309.44 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 62882211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).