3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C14H23N5OS — CID 79644897

IUPAC3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(Sc2n[nH]c(=O)n2C(C)C)C1
InChIInChI=1S/C14H23N5OS/c1-9(2)16-14(8-15)6-5-11(7-14)21-13-18-17-12(20)19(13)10(3)4/h9-11,16H,5-7H2,1-4H3,(H,17,20)
InChIKeyQCXHHJZMWLNNKX-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.06
Rot. Bonds5

About 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79644897) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79644897
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(Sc2n[nH]c(=O)n2C(C)C)C1
InChIInChI=1S/C14H23N5OS/c1-9(2)16-14(8-15)6-5-11(7-14)21-13-18-17-12(20)19(13)10(3)4/h9-11,16H,5-7H2,1-4H3,(H,17,20)
InChIKeyQCXHHJZMWLNNKX-UHFFFAOYSA-N
XLogP2.06
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79644897) is 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCC(Sc2n[nH]c(=O)n2C(C)C)C1.
What is the InChIKey of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is QCXHHJZMWLNNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-9(2)16-14(8-15)6-5-11(7-14)21-13-18-17-12(20)19(13)10(3)4/h9-11,16H,5-7H2,1-4H3,(H,17,20).
What are the key properties of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 309.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79644897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).