4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide

C14H19BrN4O2S — CID 95179086

IUPAC4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide
SMILESCc1oc(C)c(C(=O)NCCc2n[nH]c(=S)n2C(C)C)c1Br
InChIInChI=1S/C14H19BrN4O2S/c1-7(2)19-10(17-18-14(19)22)5-6-16-13(20)11-8(3)21-9(4)12(11)15/h7H,5-6H2,1-4H3,(H,16,20)(H,18,22)
InChIKeyMNUZPEMQEGWRKM-UHFFFAOYSA-N
MW387.30 g/mol
LogP3.47
Rot. Bonds5

About 4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide

4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide (PubChem CID 95179086) has the molecular formula C14H19BrN4O2S and a molecular weight of 387.30 g/mol. Its IUPAC name is 4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide.

Molecular Properties

Compound Name4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide
PubChem CID95179086
Molecular FormulaC14H19BrN4O2S
Molecular Weight387.30 g/mol
Exact Mass386.04
IUPAC Name4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide
SMILESCc1oc(C)c(C(=O)NCCc2n[nH]c(=S)n2C(C)C)c1Br
InChIInChI=1S/C14H19BrN4O2S/c1-7(2)19-10(17-18-14(19)22)5-6-16-13(20)11-8(3)21-9(4)12(11)15/h7H,5-6H2,1-4H3,(H,16,20)(H,18,22)
InChIKeyMNUZPEMQEGWRKM-UHFFFAOYSA-N
XLogP3.47
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
CID 95174172
(6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 98749497
(E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
CID 99633428
trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 99294319
5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide
CID 99812664
2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 99626054
2-(2,2-dimethylcyclohexyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 102560548
2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 102556713
3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390194
4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide
CID 56578408
3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 56562170
(E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide
CID 95179100

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide?
The IUPAC name of 4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide (CID 95179086) is 4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide.
What is the SMILES notation for 4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide?
The canonical SMILES for 4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide is Cc1oc(C)c(C(=O)NCCc2n[nH]c(=S)n2C(C)C)c1Br.
What is the InChIKey of 4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide?
The InChIKey is MNUZPEMQEGWRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2S/c1-7(2)19-10(17-18-14(19)22)5-6-16-13(20)11-8(3)21-9(4)12(11)15/h7H,5-6H2,1-4H3,(H,16,20)(H,18,22).
What are the key properties of 4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide?
4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide has a molecular weight of 387.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide is sourced from PubChem (CID 95179086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).