(3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

C14H19N5S — CID 102797993

IUPAC(3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(-c3cc4c(s3)CCC4)n2)CCN1
InChIInChI=1S/C14H19N5S/c1-9-8-19(6-5-15-9)14-16-13(17-18-14)12-7-10-3-2-4-11(10)20-12/h7,9,15H,2-6,8H2,1H3,(H,16,17,18)/t9-/m0/s1
InChIKeyFWPDNZNTVDKEBA-VIFPVBQESA-N
MW289.41 g/mol
LogP1.82
Rot. Bonds2

About (3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

(3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102797993) has the molecular formula C14H19N5S and a molecular weight of 289.41 g/mol. Its IUPAC name is (3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102797993
Molecular FormulaC14H19N5S
Molecular Weight289.41 g/mol
Exact Mass289.14
IUPAC Name(3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(-c3cc4c(s3)CCC4)n2)CCN1
InChIInChI=1S/C14H19N5S/c1-9-8-19(6-5-15-9)14-16-13(17-18-14)12-7-10-3-2-4-11(10)20-12/h7,9,15H,2-6,8H2,1H3,(H,16,17,18)/t9-/m0/s1
InChIKeyFWPDNZNTVDKEBA-VIFPVBQESA-N
XLogP1.82
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102797993) is (3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is C[C@H]1CN(c2n[nH]c(-c3cc4c(s3)CCC4)n2)CCN1.
What is the InChIKey of (3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is FWPDNZNTVDKEBA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19N5S/c1-9-8-19(6-5-15-9)14-16-13(17-18-14)12-7-10-3-2-4-11(10)20-12/h7,9,15H,2-6,8H2,1H3,(H,16,17,18)/t9-/m0/s1.
What are the key properties of (3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 289.41 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102797993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).