N-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine

C23H26Cl2N4 — CID 10276671

IUPACN-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(C)n(-c2ccc(Cl)cc2Cl)n1)[C@@H](CC1CC1)c1ccccc1
InChIInChI=1S/C23H26Cl2N4/c1-3-13-28(22(14-17-9-10-17)18-7-5-4-6-8-18)23-26-16(2)29(27-23)21-12-11-19(24)15-20(21)25/h4-8,11-12,15,17,22H,3,9-10,13-14H2,1-2H3/t22-/m0/s1
InChIKeyLOQAWUMFXAKKHZ-QFIPXVFZSA-N
MW429.40 g/mol
LogP6.64
Rot. Bonds8

About N-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine

N-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine (PubChem CID 10276671) has the molecular formula C23H26Cl2N4 and a molecular weight of 429.40 g/mol. Its IUPAC name is N-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine
PubChem CID10276671
Molecular FormulaC23H26Cl2N4
Molecular Weight429.40 g/mol
Exact Mass428.15
IUPAC NameN-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(C)n(-c2ccc(Cl)cc2Cl)n1)[C@@H](CC1CC1)c1ccccc1
InChIInChI=1S/C23H26Cl2N4/c1-3-13-28(22(14-17-9-10-17)18-7-5-4-6-8-18)23-26-16(2)29(27-23)21-12-11-19(24)15-20(21)25/h4-8,11-12,15,17,22H,3,9-10,13-14H2,1-2H3/t22-/m0/s1
InChIKeyLOQAWUMFXAKKHZ-QFIPXVFZSA-N
XLogP6.64
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine (CID 10276671) is N-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine is CCCN(c1nc(C)n(-c2ccc(Cl)cc2Cl)n1)[C@@H](CC1CC1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is LOQAWUMFXAKKHZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26Cl2N4/c1-3-13-28(22(14-17-9-10-17)18-7-5-4-6-8-18)23-26-16(2)29(27-23)21-12-11-19(24)15-20(21)25/h4-8,11-12,15,17,22H,3,9-10,13-14H2,1-2H3/t22-/m0/s1.
What are the key properties of N-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine?
N-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 429.40 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 10276671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).