2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide

C15H24N4OS — CID 102556748

IUPAC2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)NCCc2n[nH]c(=S)n2C)C1(C)C
InChIInChI=1S/C15H24N4OS/c1-9(2)8-10-12(15(10,3)4)13(20)16-7-6-11-17-18-14(21)19(11)5/h8,10,12H,6-7H2,1-5H3,(H,16,20)(H,18,21)
InChIKeyVQRQDJHVALQIJT-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.37
Rot. Bonds5

About 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide

2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 102556748) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
PubChem CID102556748
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)NCCc2n[nH]c(=S)n2C)C1(C)C
InChIInChI=1S/C15H24N4OS/c1-9(2)8-10-12(15(10,3)4)13(20)16-7-6-11-17-18-14(21)19(11)5/h8,10,12H,6-7H2,1-5H3,(H,16,20)(H,18,21)
InChIKeyVQRQDJHVALQIJT-UHFFFAOYSA-N
XLogP2.37
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide (CID 102556748) is 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide is CC(C)=CC1C(C(=O)NCCc2n[nH]c(=S)n2C)C1(C)C.
What is the InChIKey of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is VQRQDJHVALQIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-9(2)8-10-12(15(10,3)4)13(20)16-7-6-11-17-18-14(21)19(11)5/h8,10,12H,6-7H2,1-5H3,(H,16,20)(H,18,21).
What are the key properties of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 308.45 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 102556748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).