N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine

C11H14ClN5 — CID 114927325

IUPACN-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(-n2cncn2)ncc1Cl
InChIInChI=1S/C11H14ClN5/c1-8(2)14-4-9-3-11(15-5-10(9)12)17-7-13-6-16-17/h3,5-8,14H,4H2,1-2H3
InChIKeyBVVUHEZBRQQYHT-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.81
Rot. Bonds4

About N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine

N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine (PubChem CID 114927325) has the molecular formula C11H14ClN5 and a molecular weight of 251.72 g/mol. Its IUPAC name is N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine
PubChem CID114927325
Molecular FormulaC11H14ClN5
Molecular Weight251.72 g/mol
Exact Mass251.09
IUPAC NameN-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(-n2cncn2)ncc1Cl
InChIInChI=1S/C11H14ClN5/c1-8(2)14-4-9-3-11(15-5-10(9)12)17-7-13-6-16-17/h3,5-8,14H,4H2,1-2H3
InChIKeyBVVUHEZBRQQYHT-UHFFFAOYSA-N
XLogP1.81
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-(chloromethyl)-2-(1,2,4-triazol-1-yl)pyridine
CID 114921142
N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114854107
N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 114927491
N-[[5-chloro-2-(1,3-dihydroisoindol-2-yl)-4-pyridinyl]methyl]propan-2-amine
CID 114924865
N-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]methyl]propan-2-amine
CID 104984142
N-[[5-chloro-2-(4-propylpiperazin-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 114925192
N-[[5-chloro-2-(2,5-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 114926682
N-[[5-chloro-2-(2-ethylpiperidin-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 114925391
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114060882
N-[[5-chloro-2-(3-methoxypyrrolidin-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 103539431
N-[[5-chloro-2-(2,2-dimethylthiomorpholin-4-yl)-4-pyridinyl]methyl]propan-2-amine
CID 114927217
N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-pyridinyl]methyl]propan-2-amine
CID 114926628

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine (CID 114927325) is N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine is CC(C)NCc1cc(-n2cncn2)ncc1Cl.
What is the InChIKey of N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine?
The InChIKey is BVVUHEZBRQQYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5/c1-8(2)14-4-9-3-11(15-5-10(9)12)17-7-13-6-16-17/h3,5-8,14H,4H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine?
N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine has a molecular weight of 251.72 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 114927325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).