1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine

C32H37N7S2 — CID 89160986

IUPAC1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine
SMILESC=C(NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1)Nc1cc(C(C)(C)C)nn1-c1ccc(SC)cc1
InChIInChI=1S/C32H37N7S2/c1-21(2)31-36-35-29-17-16-26(20-38(29)31)41-27-11-9-8-10-23(27)19-33-22(3)34-30-18-28(32(4,5)6)37-39(30)24-12-14-25(40-7)15-13-24/h8-18,20-21,33-34H,3,19H2,1-2,4-7H3
InChIKeyYQCJLPRXAROOLP-UHFFFAOYSA-N
MW583.83 g/mol
LogP7.88
Rot. Bonds10

About 1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine

1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine (PubChem CID 89160986) has the molecular formula C32H37N7S2 and a molecular weight of 583.83 g/mol. Its IUPAC name is 1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine
PubChem CID89160986
Molecular FormulaC32H37N7S2
Molecular Weight583.83 g/mol
Exact Mass583.26
IUPAC Name1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine
SMILESC=C(NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1)Nc1cc(C(C)(C)C)nn1-c1ccc(SC)cc1
InChIInChI=1S/C32H37N7S2/c1-21(2)31-36-35-29-17-16-26(20-38(29)31)41-27-11-9-8-10-23(27)19-33-22(3)34-30-18-28(32(4,5)6)37-39(30)24-12-14-25(40-7)15-13-24/h8-18,20-21,33-34H,3,19H2,1-2,4-7H3
InChIKeyYQCJLPRXAROOLP-UHFFFAOYSA-N
XLogP7.88
TPSA72.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.83
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine?
The IUPAC name of 1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine (CID 89160986) is 1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine.
What is the SMILES notation for 1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine?
The canonical SMILES for 1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine is C=C(NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1)Nc1cc(C(C)(C)C)nn1-c1ccc(SC)cc1.
What is the InChIKey of 1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine?
The InChIKey is YQCJLPRXAROOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7S2/c1-21(2)31-36-35-29-17-16-26(20-38(29)31)41-27-11-9-8-10-23(27)19-33-22(3)34-30-18-28(32(4,5)6)37-39(30)24-12-14-25(40-7)15-13-24/h8-18,20-21,33-34H,3,19H2,1-2,4-7H3.
What are the key properties of 1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine?
1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine has a molecular weight of 583.83 g/mol, XLogP of 7.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]-1-N-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]ethene-1,1-diamine is sourced from PubChem (CID 89160986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).