1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C19H17ClN8O — CID 142425486

IUPAC1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCC(N)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIInChI=1S/C19H17ClN8O/c1-11(21)17-13-4-2-3-5-15(13)22-10-16(17)27-19(29)26-12-8-14(20)18(23-9-12)28-24-6-7-25-28/h2-11H,21H2,1H3,(H2,26,27,29)
InChIKeyMKGNXHNMALZLQK-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.53
Rot. Bonds4

About 1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 142425486) has the molecular formula C19H17ClN8O and a molecular weight of 408.85 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID142425486
Molecular FormulaC19H17ClN8O
Molecular Weight408.85 g/mol
Exact Mass408.12
IUPAC Name1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCC(N)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIInChI=1S/C19H17ClN8O/c1-11(21)17-13-4-2-3-5-15(13)22-10-16(17)27-19(29)26-12-8-14(20)18(23-9-12)28-24-6-7-25-28/h2-11H,21H2,1H3,(H2,26,27,29)
InChIKeyMKGNXHNMALZLQK-UHFFFAOYSA-N
XLogP3.53
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 142425486) is 1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is CC(N)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12.
What is the InChIKey of 1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is MKGNXHNMALZLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN8O/c1-11(21)17-13-4-2-3-5-15(13)22-10-16(17)27-19(29)26-12-8-14(20)18(23-9-12)28-24-6-7-25-28/h2-11H,21H2,1H3,(H2,26,27,29).
What are the key properties of 1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 408.85 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 142425486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).