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

C14H23N5OS — CID 64711174

IUPAC4-[(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)CC(C)Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H23N5OS/c1-9(2)16-14(4,8-15)7-10(3)21-13-18-17-12(20)19(13)11-5-6-11/h9-11,16H,5-7H2,1-4H3,(H,17,20)
InChIKeyFYXCAGFWHABGMF-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.06
Rot. Bonds7

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

4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 64711174) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID64711174
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name4-[(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)CC(C)Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H23N5OS/c1-9(2)16-14(4,8-15)7-10(3)21-13-18-17-12(20)19(13)11-5-6-11/h9-11,16H,5-7H2,1-4H3,(H,17,20)
InChIKeyFYXCAGFWHABGMF-UHFFFAOYSA-N
XLogP2.06
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile (CID 64711174) is 4-[(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 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 4-[(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)CC(C)Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is FYXCAGFWHABGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-9(2)16-14(4,8-15)7-10(3)21-13-18-17-12(20)19(13)11-5-6-11/h9-11,16H,5-7H2,1-4H3,(H,17,20).
What are the key properties of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
4-[(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, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 64711174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).