4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide

C6H11N5OS — CID 64573018

IUPAC4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESNC(=O)CCCn1c(N)n[nH]c1=S
InChIInChI=1S/C6H11N5OS/c7-4(12)2-1-3-11-5(8)9-10-6(11)13/h1-3H2,(H2,7,12)(H2,8,9)(H,10,13)
InChIKeyVKJCPSKRCJBETC-UHFFFAOYSA-N
MW201.25 g/mol
LogP-0.21
Rot. Bonds4

About 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide

4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (PubChem CID 64573018) has the molecular formula C6H11N5OS and a molecular weight of 201.25 g/mol. Its IUPAC name is 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.

Molecular Properties

Compound Name4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
PubChem CID64573018
Molecular FormulaC6H11N5OS
Molecular Weight201.25 g/mol
Exact Mass201.07
IUPAC Name4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESNC(=O)CCCn1c(N)n[nH]c1=S
InChIInChI=1S/C6H11N5OS/c7-4(12)2-1-3-11-5(8)9-10-6(11)13/h1-3H2,(H2,7,12)(H2,8,9)(H,10,13)
InChIKeyVKJCPSKRCJBETC-UHFFFAOYSA-N
XLogP-0.21
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The IUPAC name of 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (CID 64573018) is 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.
What is the SMILES notation for 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The canonical SMILES for 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is NC(=O)CCCn1c(N)n[nH]c1=S.
What is the InChIKey of 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The InChIKey is VKJCPSKRCJBETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5OS/c7-4(12)2-1-3-11-5(8)9-10-6(11)13/h1-3H2,(H2,7,12)(H2,8,9)(H,10,13).
What are the key properties of 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide has a molecular weight of 201.25 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is sourced from PubChem (CID 64573018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).