N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine

C15H18ClN7 — CID 131918014

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine
SMILESCc1nn(C)c(Cl)c1CNCCc1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C15H18ClN7/c1-10-12(14(16)23(2)22-10)9-18-7-5-13-19-15(21-20-13)11-4-3-6-17-8-11/h3-4,6,8,18H,5,7,9H2,1-2H3,(H,19,20,21)
InChIKeyMRSQEMUPODJTSK-UHFFFAOYSA-N
MW331.81 g/mol
LogP1.89
Rot. Bonds6

About N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 131918014) has the molecular formula C15H18ClN7 and a molecular weight of 331.81 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID131918014
Molecular FormulaC15H18ClN7
Molecular Weight331.81 g/mol
Exact Mass331.13
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine
SMILESCc1nn(C)c(Cl)c1CNCCc1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C15H18ClN7/c1-10-12(14(16)23(2)22-10)9-18-7-5-13-19-15(21-20-13)11-4-3-6-17-8-11/h3-4,6,8,18H,5,7,9H2,1-2H3,(H,19,20,21)
InChIKeyMRSQEMUPODJTSK-UHFFFAOYSA-N
XLogP1.89
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 123335634
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine
CID 115576261
1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea
CID 72864109
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 46983110
7-methyl-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinazolin-4-one
CID 39834328
2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 77093837
1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone
CID 50977494
2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 72918252
2-methyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 73440586
5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid
CID 123409970
(3R)-2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95888750
2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide
CID 46997083

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine (CID 131918014) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine is Cc1nn(C)c(Cl)c1CNCCc1nc(-c2cccnc2)n[nH]1.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is MRSQEMUPODJTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN7/c1-10-12(14(16)23(2)22-10)9-18-7-5-13-19-15(21-20-13)11-4-3-6-17-8-11/h3-4,6,8,18H,5,7,9H2,1-2H3,(H,19,20,21).
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 331.81 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 131918014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).