N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C16H29N5O2S — CID 43045315

IUPACN-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C16H29N5O2S/c1-4-5-14-18-19-16(24)21(14)11-15(22)17-8-13-10-20(6-7-23-13)9-12(2)3/h12-13H,4-11H2,1-3H3,(H,17,22)(H,19,24)
InChIKeyKFDHNNTWGNGDSG-UHFFFAOYSA-N
MW355.51 g/mol
LogP1.37
Rot. Bonds8

About N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 43045315) has the molecular formula C16H29N5O2S and a molecular weight of 355.51 g/mol. Its IUPAC name is N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID43045315
Molecular FormulaC16H29N5O2S
Molecular Weight355.51 g/mol
Exact Mass355.20
IUPAC NameN-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C16H29N5O2S/c1-4-5-14-18-19-16(24)21(14)11-15(22)17-8-13-10-20(6-7-23-13)9-12(2)3/h12-13H,4-11H2,1-3H3,(H,17,22)(H,19,24)
InChIKeyKFDHNNTWGNGDSG-UHFFFAOYSA-N
XLogP1.37
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 43045315) is N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is KFDHNNTWGNGDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2S/c1-4-5-14-18-19-16(24)21(14)11-15(22)17-8-13-10-20(6-7-23-13)9-12(2)3/h12-13H,4-11H2,1-3H3,(H,17,22)(H,19,24).
What are the key properties of N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 355.51 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 43045315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).