2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

C20H29N5S — CID 31009491

IUPAC2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESCc1ccccc1CN1CCN(Cn2nc3n(c2=S)CCCCC3)CC1
InChIInChI=1S/C20H29N5S/c1-17-7-4-5-8-18(17)15-22-11-13-23(14-12-22)16-25-20(26)24-10-6-2-3-9-19(24)21-25/h4-5,7-8H,2-3,6,9-16H2,1H3
InChIKeySXZVUXWYMKPPQL-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.22
Rot. Bonds4

About 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (PubChem CID 31009491) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.

Molecular Properties

Compound Name2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
PubChem CID31009491
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Name2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESCc1ccccc1CN1CCN(Cn2nc3n(c2=S)CCCCC3)CC1
InChIInChI=1S/C20H29N5S/c1-17-7-4-5-8-18(17)15-22-11-13-23(14-12-22)16-25-20(26)24-10-6-2-3-9-19(24)21-25/h4-5,7-8H,2-3,6,9-16H2,1H3
InChIKeySXZVUXWYMKPPQL-UHFFFAOYSA-N
XLogP3.22
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione
CID 35868332
5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 31009631
4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 22109137
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 27080637
3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9171111
2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 9321146
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111360688
(5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium
CID 9171782
(3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171115
1-[(2-methylphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72928742
N-[(2-methylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline
CID 83960875

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The IUPAC name of 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (CID 31009491) is 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.
What is the SMILES notation for 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The canonical SMILES for 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is Cc1ccccc1CN1CCN(Cn2nc3n(c2=S)CCCCC3)CC1.
What is the InChIKey of 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The InChIKey is SXZVUXWYMKPPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-17-7-4-5-8-18(17)15-22-11-13-23(14-12-22)16-25-20(26)24-10-6-2-3-9-19(24)21-25/h4-5,7-8H,2-3,6,9-16H2,1H3.
What are the key properties of 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione has a molecular weight of 371.55 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is sourced from PubChem (CID 31009491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).