4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide

C19H25N5O2S — CID 33354863

IUPAC4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)N(Cc1ccc(C(=O)NC)cc1)C1CC1
InChIInChI=1S/C19H25N5O2S/c1-3-4-16-21-22-19(27)24(16)12-17(25)23(15-9-10-15)11-13-5-7-14(8-6-13)18(26)20-2/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,26)(H,22,27)
InChIKeyJMWVZAIEWCSMPS-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.44
Rot. Bonds8

About 4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide

4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide (PubChem CID 33354863) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide
PubChem CID33354863
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)N(Cc1ccc(C(=O)NC)cc1)C1CC1
InChIInChI=1S/C19H25N5O2S/c1-3-4-16-21-22-19(27)24(16)12-17(25)23(15-9-10-15)11-13-5-7-14(8-6-13)18(26)20-2/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,26)(H,22,27)
InChIKeyJMWVZAIEWCSMPS-UHFFFAOYSA-N
XLogP2.44
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.44
H-Bond Donors ≤ 52
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-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide (CID 33354863) is 4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide is CCCc1n[nH]c(=S)n1CC(=O)N(Cc1ccc(C(=O)NC)cc1)C1CC1.
What is the InChIKey of 4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide?
The InChIKey is JMWVZAIEWCSMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-3-4-16-21-22-19(27)24(16)12-17(25)23(15-9-10-15)11-13-5-7-14(8-6-13)18(26)20-2/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,26)(H,22,27).
What are the key properties of 4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide?
4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide has a molecular weight of 387.51 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 33354863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).