2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide

C7H12N4OS — CID 87903643

IUPAC2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide
SMILESCCCC(S)(C(N)=O)c1ncn[nH]1
InChIInChI=1S/C7H12N4OS/c1-2-3-7(13,5(8)12)6-9-4-10-11-6/h4,13H,2-3H2,1H3,(H2,8,12)(H,9,10,11)
InChIKeyHCBVRFOQIRIGNY-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.22
Rot. Bonds4

About 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide

2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide (PubChem CID 87903643) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide.

Molecular Properties

Compound Name2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide
PubChem CID87903643
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide
SMILESCCCC(S)(C(N)=O)c1ncn[nH]1
InChIInChI=1S/C7H12N4OS/c1-2-3-7(13,5(8)12)6-9-4-10-11-6/h4,13H,2-3H2,1H3,(H2,8,12)(H,9,10,11)
InChIKeyHCBVRFOQIRIGNY-UHFFFAOYSA-N
XLogP0.22
TPSA84.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide?
The IUPAC name of 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide (CID 87903643) is 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide.
What is the SMILES notation for 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide?
The canonical SMILES for 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide is CCCC(S)(C(N)=O)c1ncn[nH]1.
What is the InChIKey of 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide?
The InChIKey is HCBVRFOQIRIGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-2-3-7(13,5(8)12)6-9-4-10-11-6/h4,13H,2-3H2,1H3,(H2,8,12)(H,9,10,11).
What are the key properties of 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide?
2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide has a molecular weight of 200.27 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)pentanamide is sourced from PubChem (CID 87903643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).