2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide

C9H17N5OS — CID 4809876

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C9H17N5OS/c1-6(2)3-4-11-7(15)5-16-9-12-8(10)13-14-9/h6H,3-5H2,1-2H3,(H,11,15)(H3,10,12,13,14)
InChIKeyPGUAQVJFGGFNDU-UHFFFAOYSA-N
MW243.34 g/mol
LogP0.64
Rot. Bonds6

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide (PubChem CID 4809876) has the molecular formula C9H17N5OS and a molecular weight of 243.34 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
PubChem CID4809876
Molecular FormulaC9H17N5OS
Molecular Weight243.34 g/mol
Exact Mass243.12
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C9H17N5OS/c1-6(2)3-4-11-7(15)5-16-9-12-8(10)13-14-9/h6H,3-5H2,1-2H3,(H,11,15)(H3,10,12,13,14)
InChIKeyPGUAQVJFGGFNDU-UHFFFAOYSA-N
XLogP0.64
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide (CID 4809876) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide?
The InChIKey is PGUAQVJFGGFNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5OS/c1-6(2)3-4-11-7(15)5-16-9-12-8(10)13-14-9/h6H,3-5H2,1-2H3,(H,11,15)(H3,10,12,13,14).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide has a molecular weight of 243.34 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 4809876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).