3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide

C25H35N5O3S — CID 25032438

IUPAC3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C25H35N5O3S/c1-4-30(5-2)18-9-19-34(31,32)29-23(17-12-20-10-7-6-8-11-20)25-26-24(27-28-25)21-13-15-22(33-3)16-14-21/h6-8,10-11,13-16,23,29H,4-5,9,12,17-19H2,1-3H3,(H,26,27,28)/t23-/m1/s1
InChIKeyAYQAIVDVNTXQCJ-HSZRJFAPSA-N
MW485.65 g/mol
LogP3.81
Rot. Bonds14

About 3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide

3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide (PubChem CID 25032438) has the molecular formula C25H35N5O3S and a molecular weight of 485.65 g/mol. Its IUPAC name is 3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide
PubChem CID25032438
Molecular FormulaC25H35N5O3S
Molecular Weight485.65 g/mol
Exact Mass485.25
IUPAC Name3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C25H35N5O3S/c1-4-30(5-2)18-9-19-34(31,32)29-23(17-12-20-10-7-6-8-11-20)25-26-24(27-28-25)21-13-15-22(33-3)16-14-21/h6-8,10-11,13-16,23,29H,4-5,9,12,17-19H2,1-3H3,(H,26,27,28)/t23-/m1/s1
InChIKeyAYQAIVDVNTXQCJ-HSZRJFAPSA-N
XLogP3.81
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(ethylsulfonyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 828746
2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 3379129
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17431293
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 2525116
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2980863
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 7901462
2-{[5-(4-Methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-[(4-methoxyphenyl)methyl]acetamide
CID 7906412
N-(4-methoxybenzyl)-N-[3-phenyl-1-(phenylsulfonyl)-1H-1,2,4-triazol-5-yl]amine
CID 15991329
2-{[5-(4-Methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(4-phenylbutan-2-YL)acetamide
CID 16030008
N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1117424
2-{[5-(4-Methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-(2-methylpiperidin-1-YL)ethan-1-one
CID 16029963
N-[[7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]methanesulfonamide
CID 97381574

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide?
The IUPAC name of 3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide (CID 25032438) is 3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide?
The canonical SMILES for 3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide is CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccc(OC)cc2)n[nH]1.
What is the InChIKey of 3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide?
The InChIKey is AYQAIVDVNTXQCJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H35N5O3S/c1-4-30(5-2)18-9-19-34(31,32)29-23(17-12-20-10-7-6-8-11-20)25-26-24(27-28-25)21-13-15-22(33-3)16-14-21/h6-8,10-11,13-16,23,29H,4-5,9,12,17-19H2,1-3H3,(H,26,27,28)/t23-/m1/s1.
What are the key properties of 3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide?
3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide has a molecular weight of 485.65 g/mol, XLogP of 3.81, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide is sourced from PubChem (CID 25032438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).