3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide

C22H25N5O3 — CID 56524321

IUPAC3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CC(NC(C)=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C22H25N5O3/c1-14-4-6-16(7-5-14)19(24-15(2)28)12-21(29)23-13-20-25-22(27-26-20)17-8-10-18(30-3)11-9-17/h4-11,19H,12-13H2,1-3H3,(H,23,29)(H,24,28)(H,25,26,27)
InChIKeyNIAHBVQZDPKVRB-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.67
Rot. Bonds8

About 3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide

3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide (PubChem CID 56524321) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide
PubChem CID56524321
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CC(NC(C)=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C22H25N5O3/c1-14-4-6-16(7-5-14)19(24-15(2)28)12-21(29)23-13-20-25-22(27-26-20)17-8-10-18(30-3)11-9-17/h4-11,19H,12-13H2,1-3H3,(H,23,29)(H,24,28)(H,25,26,27)
InChIKeyNIAHBVQZDPKVRB-UHFFFAOYSA-N
XLogP2.67
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide
CID 51950942
N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 56524387
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
CID 119319166
(3S)-3-acetamido-3-(4-methoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 32686708
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 56524003
3-acetamido-3-(4-methoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 134057816
7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride
CID 119776049
3-acetamido-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 78805890
3-acetamido-3-(4-methoxyphenyl)-N-methyl-N-[1-(4-methylphenyl)ethyl]propanamide
CID 134054363
3-acetamido-3-(4-methoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 134011351
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
CID 56524273

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide?
The IUPAC name of 3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide (CID 56524321) is 3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide?
The canonical SMILES for 3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide is COc1ccc(-c2n[nH]c(CNC(=O)CC(NC(C)=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide?
The InChIKey is NIAHBVQZDPKVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-14-4-6-16(7-5-14)19(24-15(2)28)12-21(29)23-13-20-25-22(27-26-20)17-8-10-18(30-3)11-9-17/h4-11,19H,12-13H2,1-3H3,(H,23,29)(H,24,28)(H,25,26,27).
What are the key properties of 3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide?
3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide has a molecular weight of 407.47 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 56524321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).