3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine

C22H29N5 — CID 7325539

IUPAC3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)c1ccc(CNc2n[nH]c(NCc3ccc(C(C)C)cc3)n2)cc1
InChIInChI=1S/C22H29N5/c1-15(2)19-9-5-17(6-10-19)13-23-21-25-22(27-26-21)24-14-18-7-11-20(12-8-18)16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H3,23,24,25,26,27)
InChIKeyLJHRELPNRUJWEG-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.28
Rot. Bonds8

About 3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine

3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 7325539) has the molecular formula C22H29N5 and a molecular weight of 363.51 g/mol. Its IUPAC name is 3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID7325539
Molecular FormulaC22H29N5
Molecular Weight363.51 g/mol
Exact Mass363.24
IUPAC Name3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)c1ccc(CNc2n[nH]c(NCc3ccc(C(C)C)cc3)n2)cc1
InChIInChI=1S/C22H29N5/c1-15(2)19-9-5-17(6-10-19)13-23-21-25-22(27-26-21)24-14-18-7-11-20(12-8-18)16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H3,23,24,25,26,27)
InChIKeyLJHRELPNRUJWEG-UHFFFAOYSA-N
XLogP5.28
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 7325539) is 3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is CC(C)c1ccc(CNc2n[nH]c(NCc3ccc(C(C)C)cc3)n2)cc1.
What is the InChIKey of 3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is LJHRELPNRUJWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5/c1-15(2)19-9-5-17(6-10-19)13-23-21-25-22(27-26-21)24-14-18-7-11-20(12-8-18)16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H3,23,24,25,26,27).
What are the key properties of 3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 363.51 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 7325539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).