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

C25H23N5O2S — CID 42810614

IUPACN-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCOc1ccccc1-n1c(SCc2ccc(C(=O)NC3CC3)cc2)nnc1-c1ccncc1
InChIInChI=1S/C25H23N5O2S/c1-32-22-5-3-2-4-21(22)30-23(18-12-14-26-15-13-18)28-29-25(30)33-16-17-6-8-19(9-7-17)24(31)27-20-10-11-20/h2-9,12-15,20H,10-11,16H2,1H3,(H,27,31)
InChIKeyDHKGFMJXRJTYDL-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.52
Rot. Bonds8

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

N-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 42810614) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID42810614
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC NameN-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCOc1ccccc1-n1c(SCc2ccc(C(=O)NC3CC3)cc2)nnc1-c1ccncc1
InChIInChI=1S/C25H23N5O2S/c1-32-22-5-3-2-4-21(22)30-23(18-12-14-26-15-13-18)28-29-25(30)33-16-17-6-8-19(9-7-17)24(31)27-20-10-11-20/h2-9,12-15,20H,10-11,16H2,1H3,(H,27,31)
InChIKeyDHKGFMJXRJTYDL-UHFFFAOYSA-N
XLogP4.52
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide with MolForge

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Related Compounds

N-cyclopropyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2595371
N-cyclopentyl-2-[[4-(2-methoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395686
N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35538299
N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 93301377
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 46134599
N-cyclopropyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810691
N,N-diethyl-2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3552805
2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3343337
2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43812865
1-[4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 3985341
(2,6-dimethylmorpholin-4-yl)-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3434179
2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 5300378

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 42810614) is N-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is COc1ccccc1-n1c(SCc2ccc(C(=O)NC3CC3)cc2)nnc1-c1ccncc1.
What is the InChIKey of N-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is DHKGFMJXRJTYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-32-22-5-3-2-4-21(22)30-23(18-12-14-26-15-13-18)28-29-25(30)33-16-17-6-8-19(9-7-17)24(31)27-20-10-11-20/h2-9,12-15,20H,10-11,16H2,1H3,(H,27,31).
What are the key properties of N-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 457.56 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 42810614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).