4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde

C18H16N6O — CID 167157798

IUPAC4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1-c1nc(Nc2ccc3[nH]ncc3c2)n(C)n1
InChIInChI=1S/C18H16N6O/c1-11-7-12(10-25)3-5-15(11)17-21-18(24(2)23-17)20-14-4-6-16-13(8-14)9-19-22-16/h3-10H,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyBHRWCNOTBYLZNY-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.22
Rot. Bonds4

About 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde

4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde (PubChem CID 167157798) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde
PubChem CID167157798
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1-c1nc(Nc2ccc3[nH]ncc3c2)n(C)n1
InChIInChI=1S/C18H16N6O/c1-11-7-12(10-25)3-5-15(11)17-21-18(24(2)23-17)20-14-4-6-16-13(8-14)9-19-22-16/h3-10H,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyBHRWCNOTBYLZNY-UHFFFAOYSA-N
XLogP3.22
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-ethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine
CID 167157747
2-[3-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 153329046
4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide
CID 139366002
1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one
CID 158405934
1H-indazole-6-carbaldehyde
CID 18538368
N-(4-fluorophenyl)-1H-indazol-5-amine
CID 91229030
2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 155792061
3-(1H-indazol-5-ylamino)-1-methyl-5-(2-methyl-1H-indol-6-yl)pyrazin-2-one
CID 167202737
N-(3-methyl-5-nitro-2-pyridinyl)-1H-indazol-5-amine
CID 133425970
N-(1H-indazol-5-yl)-4-methylbenzamide
CID 17163732
N-[5-(2-amino-4-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]-4-methyl-1H-indazol-5-amine
CID 167157745
2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-propan-2-ylbenzamide
CID 155792193

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde?
The IUPAC name of 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde (CID 167157798) is 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde?
The canonical SMILES for 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde is Cc1cc(C=O)ccc1-c1nc(Nc2ccc3[nH]ncc3c2)n(C)n1.
What is the InChIKey of 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde?
The InChIKey is BHRWCNOTBYLZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-11-7-12(10-25)3-5-15(11)17-21-18(24(2)23-17)20-14-4-6-16-13(8-14)9-19-22-16/h3-10H,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde?
4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde has a molecular weight of 332.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde is sourced from PubChem (CID 167157798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).