3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

C21H29N5OS — CID 9236074

IUPAC3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nn(CN2CC=C(c3ccccc3)CC2)c1=S
InChIInChI=1S/C21H29N5OS/c1-16(2)14-25-20(9-8-19(22)27)23-26(21(25)28)15-24-12-10-18(11-13-24)17-6-4-3-5-7-17/h3-7,10,16H,8-9,11-15H2,1-2H3,(H2,22,27)
InChIKeyMWEFAOSGQKXJHZ-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.23
Rot. Bonds8

About 3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 9236074) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID9236074
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nn(CN2CC=C(c3ccccc3)CC2)c1=S
InChIInChI=1S/C21H29N5OS/c1-16(2)14-25-20(9-8-19(22)27)23-26(21(25)28)15-24-12-10-18(11-13-24)17-6-4-3-5-7-17/h3-7,10,16H,8-9,11-15H2,1-2H3,(H2,22,27)
InChIKeyMWEFAOSGQKXJHZ-UHFFFAOYSA-N
XLogP3.23
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 9236074) is 3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is CC(C)Cn1c(CCC(N)=O)nn(CN2CC=C(c3ccccc3)CC2)c1=S.
What is the InChIKey of 3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is MWEFAOSGQKXJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-16(2)14-25-20(9-8-19(22)27)23-26(21(25)28)15-24-12-10-18(11-13-24)17-6-4-3-5-7-17/h3-7,10,16H,8-9,11-15H2,1-2H3,(H2,22,27).
What are the key properties of 3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 399.56 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 9236074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).