2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

C17H18ClN5S2 — CID 9236801

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCN(Cc1ccc(Cl)s1)Cn1nc(-c2cccnc2)n(C2CC2)c1=S
InChIInChI=1S/C17H18ClN5S2/c1-21(10-14-6-7-15(18)25-14)11-22-17(24)23(13-4-5-13)16(20-22)12-3-2-8-19-9-12/h2-3,6-9,13H,4-5,10-11H2,1H3
InChIKeyVJASNHRGRPNNDO-UHFFFAOYSA-N
MW391.95 g/mol
LogP4.62
Rot. Bonds6

About 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 9236801) has the molecular formula C17H18ClN5S2 and a molecular weight of 391.95 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID9236801
Molecular FormulaC17H18ClN5S2
Molecular Weight391.95 g/mol
Exact Mass391.07
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCN(Cc1ccc(Cl)s1)Cn1nc(-c2cccnc2)n(C2CC2)c1=S
InChIInChI=1S/C17H18ClN5S2/c1-21(10-14-6-7-15(18)25-14)11-22-17(24)23(13-4-5-13)16(20-22)12-3-2-8-19-9-12/h2-3,6-9,13H,4-5,10-11H2,1H3
InChIKeyVJASNHRGRPNNDO-UHFFFAOYSA-N
XLogP4.62
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9239190
(5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
CID 9236777
4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 18093149
2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 17445551
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 27080952
2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55699842
2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 18093184
4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9240557
4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 55626976
4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 60526504
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9171964
4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide
CID 47088132

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 9236801) is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is CN(Cc1ccc(Cl)s1)Cn1nc(-c2cccnc2)n(C2CC2)c1=S.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is VJASNHRGRPNNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5S2/c1-21(10-14-6-7-15(18)25-14)11-22-17(24)23(13-4-5-13)16(20-22)12-3-2-8-19-9-12/h2-3,6-9,13H,4-5,10-11H2,1H3.
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 391.95 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9236801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).