3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine

C19H24N6S — CID 71881074

IUPAC3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCc2nn(-c3ccccc3)c3c2CCC3)n1N
InChIInChI=1S/C19H24N6S/c1-19(2,3)17-21-22-18(24(17)20)26-12-15-14-10-7-11-16(14)25(23-15)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12,20H2,1-3H3
InChIKeyRLBPOHSHLGUPQT-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.26
Rot. Bonds4

About 3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine

3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 71881074) has the molecular formula C19H24N6S and a molecular weight of 368.51 g/mol. Its IUPAC name is 3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID71881074
Molecular FormulaC19H24N6S
Molecular Weight368.51 g/mol
Exact Mass368.18
IUPAC Name3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCc2nn(-c3ccccc3)c3c2CCC3)n1N
InChIInChI=1S/C19H24N6S/c1-19(2,3)17-21-22-18(24(17)20)26-12-15-14-10-7-11-16(14)25(23-15)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12,20H2,1-3H3
InChIKeyRLBPOHSHLGUPQT-UHFFFAOYSA-N
XLogP3.26
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 71881074) is 3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine is CC(C)(C)c1nnc(SCc2nn(-c3ccccc3)c3c2CCC3)n1N.
What is the InChIKey of 3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is RLBPOHSHLGUPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6S/c1-19(2,3)17-21-22-18(24(17)20)26-12-15-14-10-7-11-16(14)25(23-15)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12,20H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 368.51 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 71881074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).