N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C13H24N4O2S — CID 99634040

IUPACN-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC[C@@H](O)C(C)(C)C
InChIInChI=1S/C13H24N4O2S/c1-5-6-10-15-16-12(20)17(10)8-11(19)14-7-9(18)13(2,3)4/h9,18H,5-8H2,1-4H3,(H,14,19)(H,16,20)/t9-/m1/s1
InChIKeyAPMCSZYCNOUNKI-SECBINFHSA-N
MW300.43 g/mol
LogP1.42
Rot. Bonds6

About N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 99634040) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID99634040
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC NameN-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC[C@@H](O)C(C)(C)C
InChIInChI=1S/C13H24N4O2S/c1-5-6-10-15-16-12(20)17(10)8-11(19)14-7-9(18)13(2,3)4/h9,18H,5-8H2,1-4H3,(H,14,19)(H,16,20)/t9-/m1/s1
InChIKeyAPMCSZYCNOUNKI-SECBINFHSA-N
XLogP1.42
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 51.42
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 N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 99634040) is N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NC[C@@H](O)C(C)(C)C.
What is the InChIKey of N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is APMCSZYCNOUNKI-SECBINFHSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-5-6-10-15-16-12(20)17(10)8-11(19)14-7-9(18)13(2,3)4/h9,18H,5-8H2,1-4H3,(H,14,19)(H,16,20)/t9-/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 300.43 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 99634040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).