N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide

C19H21N5O2 — CID 72873463

IUPACN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide
SMILESCOc1ccc(C(CC(=O)NCc2nc(N)n[nH]2)c2ccccc2)cc1
InChIInChI=1S/C19H21N5O2/c1-26-15-9-7-14(8-10-15)16(13-5-3-2-4-6-13)11-18(25)21-12-17-22-19(20)24-23-17/h2-10,16H,11-12H2,1H3,(H,21,25)(H3,20,22,23,24)
InChIKeyDMODUVRJIWJVRL-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.23
Rot. Bonds7

About N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide

N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide (PubChem CID 72873463) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide
PubChem CID72873463
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide
SMILESCOc1ccc(C(CC(=O)NCc2nc(N)n[nH]2)c2ccccc2)cc1
InChIInChI=1S/C19H21N5O2/c1-26-15-9-7-14(8-10-15)16(13-5-3-2-4-6-13)11-18(25)21-12-17-22-19(20)24-23-17/h2-10,16H,11-12H2,1H3,(H,21,25)(H3,20,22,23,24)
InChIKeyDMODUVRJIWJVRL-UHFFFAOYSA-N
XLogP2.23
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide?
The IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide (CID 72873463) is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide.
What is the SMILES notation for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide?
The canonical SMILES for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide is COc1ccc(C(CC(=O)NCc2nc(N)n[nH]2)c2ccccc2)cc1.
What is the InChIKey of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide?
The InChIKey is DMODUVRJIWJVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-26-15-9-7-14(8-10-15)16(13-5-3-2-4-6-13)11-18(25)21-12-17-22-19(20)24-23-17/h2-10,16H,11-12H2,1H3,(H,21,25)(H3,20,22,23,24).
What are the key properties of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide?
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide has a molecular weight of 351.41 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide is sourced from PubChem (CID 72873463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).