N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide

C15H20N4OS — CID 1092763

IUPACN-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide
SMILESCCn1c([C@@H](NC(=O)c2ccccc2)C(C)C)n[nH]c1=S
InChIInChI=1S/C15H20N4OS/c1-4-19-13(17-18-15(19)21)12(10(2)3)16-14(20)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,16,20)(H,18,21)/t12-/m0/s1
InChIKeyNCWFGGQZJUYXEQ-LBPRGKRZSA-N
MW304.42 g/mol
LogP3.09
Rot. Bonds5

About N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide

N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide (PubChem CID 1092763) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide
PubChem CID1092763
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC NameN-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide
SMILESCCn1c([C@@H](NC(=O)c2ccccc2)C(C)C)n[nH]c1=S
InChIInChI=1S/C15H20N4OS/c1-4-19-13(17-18-15(19)21)12(10(2)3)16-14(20)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,16,20)(H,18,21)/t12-/m0/s1
InChIKeyNCWFGGQZJUYXEQ-LBPRGKRZSA-N
XLogP3.09
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide?
The IUPAC name of N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide (CID 1092763) is N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide.
What is the SMILES notation for N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide?
The canonical SMILES for N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide is CCn1c([C@@H](NC(=O)c2ccccc2)C(C)C)n[nH]c1=S.
What is the InChIKey of N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide?
The InChIKey is NCWFGGQZJUYXEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-4-19-13(17-18-15(19)21)12(10(2)3)16-14(20)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,16,20)(H,18,21)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide?
N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide has a molecular weight of 304.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide is sourced from PubChem (CID 1092763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).