3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

C16H16N4S — CID 843620

IUPAC3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(C3CC3)nc3ccccc23)n[nH]c1=S
InChIInChI=1S/C16H16N4S/c1-2-20-15(18-19-16(20)21)12-9-14(10-7-8-10)17-13-6-4-3-5-11(12)13/h3-6,9-10H,2,7-8H2,1H3,(H,19,21)
InChIKeyDVALRWQTVALZFB-UHFFFAOYSA-N
MW296.40 g/mol
LogP4.05
Rot. Bonds3

About 3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 843620) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID843620
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(C3CC3)nc3ccccc23)n[nH]c1=S
InChIInChI=1S/C16H16N4S/c1-2-20-15(18-19-16(20)21)12-9-14(10-7-8-10)17-13-6-4-3-5-11(12)13/h3-6,9-10H,2,7-8H2,1H3,(H,19,21)
InChIKeyDVALRWQTVALZFB-UHFFFAOYSA-N
XLogP4.05
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 706172
4-(Allyl)-5-(quinol-6-yl)-1,2,4-triazole-3-thiol
CID 2735277
4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 758307
3-(9-carbazolylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 2728369
4-methyl-N-[(E)-5-methylhexan-2-ylideneamino]quinolin-2-amine
CID 9642653
4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 758311
4-[1-(4-fluorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 2983080
4-Allyl-5-(2-carbazol-9-yl-ethyl)-4H-[1,2,4]triazole-3-thiol
CID 1677703
5-(2-Carbazol-9-yl-ethyl)-4-(2-methyl-allyl)-4H-[1,2,4]triazole-3-thiol
CID 1677704
(Quinolin-2-ylmethylideneamino)thiourea
CID 6871286
4-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 891988
5-[2-(4-methylphenyl)quinolin-4-yl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
CID 998960

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 843620) is 3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc(C3CC3)nc3ccccc23)n[nH]c1=S.
What is the InChIKey of 3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DVALRWQTVALZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-2-20-15(18-19-16(20)21)12-9-14(10-7-8-10)17-13-6-4-3-5-11(12)13/h3-6,9-10H,2,7-8H2,1H3,(H,19,21).
What are the key properties of 3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 296.40 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).