1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine

C19H29N5OS — CID 170863976

IUPAC1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine
SMILESCOc1ccc(CCCN2CCN(C)CC2)cc1CSc1n[nH]c(C)n1
InChIInChI=1S/C19H29N5OS/c1-15-20-19(22-21-15)26-14-17-13-16(6-7-18(17)25-3)5-4-8-24-11-9-23(2)10-12-24/h6-7,13H,4-5,8-12,14H2,1-3H3,(H,20,21,22)
InChIKeyLSKQAKKKOWKDGT-UHFFFAOYSA-N
MW375.54 g/mol
LogP2.59
Rot. Bonds8

About 1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine

1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine (PubChem CID 170863976) has the molecular formula C19H29N5OS and a molecular weight of 375.54 g/mol. Its IUPAC name is 1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine
PubChem CID170863976
Molecular FormulaC19H29N5OS
Molecular Weight375.54 g/mol
Exact Mass375.21
IUPAC Name1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine
SMILESCOc1ccc(CCCN2CCN(C)CC2)cc1CSc1n[nH]c(C)n1
InChIInChI=1S/C19H29N5OS/c1-15-20-19(22-21-15)26-14-17-13-16(6-7-18(17)25-3)5-4-8-24-11-9-23(2)10-12-24/h6-7,13H,4-5,8-12,14H2,1-3H3,(H,20,21,22)
InChIKeyLSKQAKKKOWKDGT-UHFFFAOYSA-N
XLogP2.59
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine with MolForge

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Related Compounds

6-methoxy-2-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methylsulfanyl]-1H-benzimidazole
CID 170863627
N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine
CID 64627134
1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane
CID 170863657
4-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]morpholine
CID 170863421
1-[3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863549
4-[3-[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]propyl]morpholine
CID 170870358
1-[3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863622
1-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpiperazine
CID 170862265
1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine
CID 170863483
1-[3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863546
4-[3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]propyl]morpholine
CID 170870160
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 24657713

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine (CID 170863976) is 1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine is COc1ccc(CCCN2CCN(C)CC2)cc1CSc1n[nH]c(C)n1.
What is the InChIKey of 1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine?
The InChIKey is LSKQAKKKOWKDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS/c1-15-20-19(22-21-15)26-14-17-13-16(6-7-18(17)25-3)5-4-8-24-11-9-23(2)10-12-24/h6-7,13H,4-5,8-12,14H2,1-3H3,(H,20,21,22).
What are the key properties of 1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine?
1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine has a molecular weight of 375.54 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine is sourced from PubChem (CID 170863976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).