N-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline

C16H18N6 — CID 72844226

IUPACN-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline
SMILESCN(CCCn1cc(-c2cncnc2)nn1)c1ccccc1
InChIInChI=1S/C16H18N6/c1-21(15-6-3-2-4-7-15)8-5-9-22-12-16(19-20-22)14-10-17-13-18-11-14/h2-4,6-7,10-13H,5,8-9H2,1H3
InChIKeyVPHVXNWONQQCTE-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.26
Rot. Bonds6

About N-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline

N-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline (PubChem CID 72844226) has the molecular formula C16H18N6 and a molecular weight of 294.36 g/mol. Its IUPAC name is N-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline.

Molecular Properties

Compound NameN-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline
PubChem CID72844226
Molecular FormulaC16H18N6
Molecular Weight294.36 g/mol
Exact Mass294.16
IUPAC NameN-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline
SMILESCN(CCCn1cc(-c2cncnc2)nn1)c1ccccc1
InChIInChI=1S/C16H18N6/c1-21(15-6-3-2-4-7-15)8-5-9-22-12-16(19-20-22)14-10-17-13-18-11-14/h2-4,6-7,10-13H,5,8-9H2,1H3
InChIKeyVPHVXNWONQQCTE-UHFFFAOYSA-N
XLogP2.26
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline?
The IUPAC name of N-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline (CID 72844226) is N-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline.
What is the SMILES notation for N-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline?
The canonical SMILES for N-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline is CN(CCCn1cc(-c2cncnc2)nn1)c1ccccc1.
What is the InChIKey of N-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline?
The InChIKey is VPHVXNWONQQCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6/c1-21(15-6-3-2-4-7-15)8-5-9-22-12-16(19-20-22)14-10-17-13-18-11-14/h2-4,6-7,10-13H,5,8-9H2,1H3.
What are the key properties of N-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline?
N-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline has a molecular weight of 294.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(4-pyrimidin-5-yltriazol-1-yl)propyl]aniline is sourced from PubChem (CID 72844226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).