N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C19H22N4O2S — CID 31151670

IUPACN-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2ccc(C)o2)c1
InChIInChI=1S/C19H22N4O2S/c1-13-5-4-6-15(11-13)18-20-21-19(26)23(18)10-9-17(24)22(3)12-16-8-7-14(2)25-16/h4-8,11H,9-10,12H2,1-3H3,(H,21,26)
InChIKeyKNDRLTDEPYLKOG-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.87
Rot. Bonds6

About N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 31151670) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID31151670
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC NameN-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2ccc(C)o2)c1
InChIInChI=1S/C19H22N4O2S/c1-13-5-4-6-15(11-13)18-20-21-19(26)23(18)10-9-17(24)22(3)12-16-8-7-14(2)25-16/h4-8,11H,9-10,12H2,1-3H3,(H,21,26)
InChIKeyKNDRLTDEPYLKOG-UHFFFAOYSA-N
XLogP3.87
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 24545034
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 41440587
N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 31441427
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78810543
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 24552184
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 18114353
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
N-[(3-methyloxetan-3-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 99122946
N-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 31236199
N-[(4-fluorophenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46474475
N-(3-hydroxypropyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78854915

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 31151670) is N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2ccc(C)o2)c1.
What is the InChIKey of N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is KNDRLTDEPYLKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-13-5-4-6-15(11-13)18-20-21-19(26)23(18)10-9-17(24)22(3)12-16-8-7-14(2)25-16/h4-8,11H,9-10,12H2,1-3H3,(H,21,26).
What are the key properties of N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 370.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 31151670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).