3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole

C15H18ClN3OS — CID 78764551

IUPAC3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccc(Cl)cc2)nnc1SC(C)C
InChIInChI=1S/C15H18ClN3OS/c1-4-9-19-14(17-18-15(19)21-11(2)3)10-20-13-7-5-12(16)6-8-13/h4-8,11H,1,9-10H2,2-3H3
InChIKeyLPIPEACXYOFNSI-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.20
Rot. Bonds7

About 3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole

3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 78764551) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole
PubChem CID78764551
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccc(Cl)cc2)nnc1SC(C)C
InChIInChI=1S/C15H18ClN3OS/c1-4-9-19-14(17-18-15(19)21-11(2)3)10-20-13-7-5-12(16)6-8-13/h4-8,11H,1,9-10H2,2-3H3
InChIKeyLPIPEACXYOFNSI-UHFFFAOYSA-N
XLogP4.20
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenoxy)methyl]-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 78764555
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 2434234
methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
CID 78859249
N-tert-butyl-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78764509
3-[(4-chlorophenoxy)methyl]-5-[[1-(methylsulfonylmethyl)cyclopropyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 71907303
4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 666462
3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 78805132
2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 78815811
3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112803000
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 78764518
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 864388
3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78763809

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole (CID 78764551) is 3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2ccc(Cl)cc2)nnc1SC(C)C.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is LPIPEACXYOFNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-4-9-19-14(17-18-15(19)21-11(2)3)10-20-13-7-5-12(16)6-8-13/h4-8,11H,1,9-10H2,2-3H3.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole?
3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 323.85 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 78764551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).