4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione

C16H21ClN4O2S — CID 4727002

IUPAC4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1c(Cl)cc(CNn2c(CCC)n[nH]c2=S)cc1OC
InChIInChI=1S/C16H21ClN4O2S/c1-4-6-14-19-20-16(24)21(14)18-10-11-8-12(17)15(23-7-5-2)13(9-11)22-3/h5,8-9,18H,2,4,6-7,10H2,1,3H3,(H,20,24)
InChIKeyHYNKBSIDVINECT-UHFFFAOYSA-N
MW368.89 g/mol
LogP3.86
Rot. Bonds9

About 4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione

4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 4727002) has the molecular formula C16H21ClN4O2S and a molecular weight of 368.89 g/mol. Its IUPAC name is 4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID4727002
Molecular FormulaC16H21ClN4O2S
Molecular Weight368.89 g/mol
Exact Mass368.11
IUPAC Name4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1c(Cl)cc(CNn2c(CCC)n[nH]c2=S)cc1OC
InChIInChI=1S/C16H21ClN4O2S/c1-4-6-14-19-20-16(24)21(14)18-10-11-8-12(17)15(23-7-5-2)13(9-11)22-3/h5,8-9,18H,2,4,6-7,10H2,1,3H3,(H,20,24)
InChIKeyHYNKBSIDVINECT-UHFFFAOYSA-N
XLogP3.86
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726240
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726652
4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726231
4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726999
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726585
N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215707
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332568
2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide
CID 4726576
4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541684
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66544504
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726175

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 4727002) is 4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is C=CCOc1c(Cl)cc(CNn2c(CCC)n[nH]c2=S)cc1OC.
What is the InChIKey of 4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HYNKBSIDVINECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2S/c1-4-6-14-19-20-16(24)21(14)18-10-11-8-12(17)15(23-7-5-2)13(9-11)22-3/h5,8-9,18H,2,4,6-7,10H2,1,3H3,(H,20,24).
What are the key properties of 4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 368.89 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).