4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde

C8H7ClN6O — CID 106193137

IUPAC4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCc1ncn[nH]1
InChIInChI=1S/C8H7ClN6O/c9-7-5(2-16)8(13-3-12-7)10-1-6-11-4-14-15-6/h2-4H,1H2,(H,10,12,13)(H,11,14,15)
InChIKeyHNDBIWMXSVZUGH-UHFFFAOYSA-N
MW238.64 g/mol
LogP0.67
Rot. Bonds4

About 4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde

4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde (PubChem CID 106193137) has the molecular formula C8H7ClN6O and a molecular weight of 238.64 g/mol. Its IUPAC name is 4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde
PubChem CID106193137
Molecular FormulaC8H7ClN6O
Molecular Weight238.64 g/mol
Exact Mass238.04
IUPAC Name4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCc1ncn[nH]1
InChIInChI=1S/C8H7ClN6O/c9-7-5(2-16)8(13-3-12-7)10-1-6-11-4-14-15-6/h2-4H,1H2,(H,10,12,13)(H,11,14,15)
InChIKeyHNDBIWMXSVZUGH-UHFFFAOYSA-N
XLogP0.67
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.64
LogP ≤ 50.67
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

6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
CID 106193149
4-chloro-6-[(2-hydroxyphenyl)methylamino]pyrimidine-5-carbaldehyde
CID 106196551
4-chloro-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]pyrimidine-5-carbaldehyde
CID 66369207
4-chloro-6-[(5-methylfuran-2-yl)methylamino]pyrimidine-5-carbaldehyde
CID 66369011
4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde
CID 66366956
4-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)phthalazin-1-amine
CID 106193133
4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde
CID 114170948
4-chloro-6-[2-(1H-imidazol-5-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 106195043
4-chloro-6-[3-(dimethylamino)propylamino]pyrimidine-5-carbaldehyde
CID 66366320
4-chloro-6-[[2-(ethoxymethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde
CID 106192866
4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde
CID 114137328
4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde
CID 66366743

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde (CID 106193137) is 4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NCc1ncn[nH]1.
What is the InChIKey of 4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde?
The InChIKey is HNDBIWMXSVZUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN6O/c9-7-5(2-16)8(13-3-12-7)10-1-6-11-4-14-15-6/h2-4H,1H2,(H,10,12,13)(H,11,14,15).
What are the key properties of 4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde?
4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde has a molecular weight of 238.64 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 106193137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).