3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

C23H29N5O2S — CID 177070428

IUPAC3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC#CCCn1nc(C)c(OCCCC)c1-c1n[nH]c(=S)n1Cc1ccc(OC)cc1
InChIInChI=1S/C23H29N5O2S/c1-5-7-9-14-28-20(21(17(3)26-28)30-15-8-6-2)22-24-25-23(31)27(22)16-18-10-12-19(29-4)13-11-18/h10-13H,6,8-9,14-16H2,1-4H3,(H,25,31)
InChIKeyCHYJRQBTNQTNFJ-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.76
Rot. Bonds10

About 3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 177070428) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID177070428
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC#CCCn1nc(C)c(OCCCC)c1-c1n[nH]c(=S)n1Cc1ccc(OC)cc1
InChIInChI=1S/C23H29N5O2S/c1-5-7-9-14-28-20(21(17(3)26-28)30-15-8-6-2)22-24-25-23(31)27(22)16-18-10-12-19(29-4)13-11-18/h10-13H,6,8-9,14-16H2,1-4H3,(H,25,31)
InChIKeyCHYJRQBTNQTNFJ-UHFFFAOYSA-N
XLogP4.76
TPSA69.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate
CID 177070463
ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 170590416
3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 14007621
ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 143589688
4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 165351003
3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64572165
3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3347124
4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62991408
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135923867
4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1388410
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 135923874
N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 34837684

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 177070428) is 3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is CC#CCCn1nc(C)c(OCCCC)c1-c1n[nH]c(=S)n1Cc1ccc(OC)cc1.
What is the InChIKey of 3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CHYJRQBTNQTNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-5-7-9-14-28-20(21(17(3)26-28)30-15-8-6-2)22-24-25-23(31)27(22)16-18-10-12-19(29-4)13-11-18/h10-13H,6,8-9,14-16H2,1-4H3,(H,25,31).
What are the key properties of 3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 439.59 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-3-methyl-1-pent-3-ynylpyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 177070428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).