N-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C25H23N5OS — CID 83286670

IUPACN-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCc1cccc(-n2c(SCc3ccccc3C(=O)NC3CC3)nnc2-c2ccncc2)c1
InChIInChI=1S/C25H23N5OS/c1-17-5-4-7-21(15-17)30-23(18-11-13-26-14-12-18)28-29-25(30)32-16-19-6-2-3-8-22(19)24(31)27-20-9-10-20/h2-8,11-15,20H,9-10,16H2,1H3,(H,27,31)
InChIKeyLDQJAWANXAAUOF-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.82
Rot. Bonds7

About N-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 83286670) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is N-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID83286670
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC NameN-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCc1cccc(-n2c(SCc3ccccc3C(=O)NC3CC3)nnc2-c2ccncc2)c1
InChIInChI=1S/C25H23N5OS/c1-17-5-4-7-21(15-17)30-23(18-11-13-26-14-12-18)28-29-25(30)32-16-19-6-2-3-8-22(19)24(31)27-20-9-10-20/h2-8,11-15,20H,9-10,16H2,1H3,(H,27,31)
InChIKeyLDQJAWANXAAUOF-UHFFFAOYSA-N
XLogP4.82
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 83286670) is N-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is Cc1cccc(-n2c(SCc3ccccc3C(=O)NC3CC3)nnc2-c2ccncc2)c1.
What is the InChIKey of N-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is LDQJAWANXAAUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-17-5-4-7-21(15-17)30-23(18-11-13-26-14-12-18)28-29-25(30)32-16-19-6-2-3-8-22(19)24(31)27-20-9-10-20/h2-8,11-15,20H,9-10,16H2,1H3,(H,27,31).
What are the key properties of N-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 441.56 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 83286670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).