3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine

C18H23N7OS — CID 175793445

IUPAC3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
SMILESCC1CCCN1CCOc1ccc(Nc2nc(N)n(-c3nccs3)n2)cc1
InChIInChI=1S/C18H23N7OS/c1-13-3-2-9-24(13)10-11-26-15-6-4-14(5-7-15)21-17-22-16(19)25(23-17)18-20-8-12-27-18/h4-8,12-13H,2-3,9-11H2,1H3,(H3,19,21,22,23)
InChIKeyVJYBPQDEOOIKOX-UHFFFAOYSA-N
MW385.50 g/mol
LogP2.91
Rot. Bonds7

About 3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 175793445) has the molecular formula C18H23N7OS and a molecular weight of 385.50 g/mol. Its IUPAC name is 3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
PubChem CID175793445
Molecular FormulaC18H23N7OS
Molecular Weight385.50 g/mol
Exact Mass385.17
IUPAC Name3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
SMILESCC1CCCN1CCOc1ccc(Nc2nc(N)n(-c3nccs3)n2)cc1
InChIInChI=1S/C18H23N7OS/c1-13-3-2-9-24(13)10-11-26-15-6-4-14(5-7-15)21-17-22-16(19)25(23-17)18-20-8-12-27-18/h4-8,12-13H,2-3,9-11H2,1H3,(H3,19,21,22,23)
InChIKeyVJYBPQDEOOIKOX-UHFFFAOYSA-N
XLogP2.91
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
CID 24986952
(2R)-1-[2-(4-methoxyphenoxy)ethyl]-2-methylpiperidine
CID 166625466
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine
CID 24987307
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
2-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanamine
CID 43253338
[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone
CID 66929110
4-[2-(2-methylpiperidin-1-yl)ethoxy]benzaldehyde
CID 6504237
1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 24986250
1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 24986245
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine;ethane
CID 143719454
1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 24987671
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine
CID 24986254

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine (CID 175793445) is 3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine is CC1CCCN1CCOc1ccc(Nc2nc(N)n(-c3nccs3)n2)cc1.
What is the InChIKey of 3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is VJYBPQDEOOIKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7OS/c1-13-3-2-9-24(13)10-11-26-15-6-4-14(5-7-15)21-17-22-16(19)25(23-17)18-20-8-12-27-18/h4-8,12-13H,2-3,9-11H2,1H3,(H3,19,21,22,23).
What are the key properties of 3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?
3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 385.50 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 175793445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).