3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile

C7H10N4S — CID 43368395

IUPAC3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile
SMILESCCC(CC#N)Sc1ncn[nH]1
InChIInChI=1S/C7H10N4S/c1-2-6(3-4-8)12-7-9-5-10-11-7/h5-6H,2-3H2,1H3,(H,9,10,11)
InChIKeyABKDVXPTOIRFAA-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.59
Rot. Bonds4

About 3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile

3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile (PubChem CID 43368395) has the molecular formula C7H10N4S and a molecular weight of 182.25 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile
PubChem CID43368395
Molecular FormulaC7H10N4S
Molecular Weight182.25 g/mol
Exact Mass182.06
IUPAC Name3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile
SMILESCCC(CC#N)Sc1ncn[nH]1
InChIInChI=1S/C7H10N4S/c1-2-6(3-4-8)12-7-9-5-10-11-7/h5-6H,2-3H2,1H3,(H,9,10,11)
InChIKeyABKDVXPTOIRFAA-UHFFFAOYSA-N
XLogP1.59
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 104603117
5-(difluoromethylsulfanyl)-1H-1,2,4-triazole
CID 130656943
N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine
CID 64620627
(3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile
CID 90050625
4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine
CID 64704632
2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile
CID 3614223
3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile
CID 171900355
(2S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 106933255
N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7784986
N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine
CID 106808214
1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]butan-2-amine
CID 170889850
(2R)-N-(4-cyanophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785073

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile?
The IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile (CID 43368395) is 3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile is CCC(CC#N)Sc1ncn[nH]1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile?
The InChIKey is ABKDVXPTOIRFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4S/c1-2-6(3-4-8)12-7-9-5-10-11-7/h5-6H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile?
3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile has a molecular weight of 182.25 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile is sourced from PubChem (CID 43368395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).