1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea

C17H15ClN8O2 — CID 155708210

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea
SMILESCO[C@@H](C)c1c(C#N)cncc1NC(=O)Nc1cnc(-n2nccn2)c(Cl)c1
InChIInChI=1S/C17H15ClN8O2/c1-10(28-2)15-11(6-19)7-20-9-14(15)25-17(27)24-12-5-13(18)16(21-8-12)26-22-3-4-23-26/h3-5,7-10H,1-2H3,(H2,24,25,27)/t10-/m0/s1
InChIKeyLYOSQXBKWPWGNS-JTQLQIEISA-N
MW398.81 g/mol
LogP2.93
Rot. Bonds5

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea (PubChem CID 155708210) has the molecular formula C17H15ClN8O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea
PubChem CID155708210
Molecular FormulaC17H15ClN8O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea
SMILESCO[C@@H](C)c1c(C#N)cncc1NC(=O)Nc1cnc(-n2nccn2)c(Cl)c1
InChIInChI=1S/C17H15ClN8O2/c1-10(28-2)15-11(6-19)7-20-9-14(15)25-17(27)24-12-5-13(18)16(21-8-12)26-22-3-4-23-26/h3-5,7-10H,1-2H3,(H2,24,25,27)/t10-/m0/s1
InChIKeyLYOSQXBKWPWGNS-JTQLQIEISA-N
XLogP2.93
TPSA130.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea (CID 155708210) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea is CO[C@@H](C)c1c(C#N)cncc1NC(=O)Nc1cnc(-n2nccn2)c(Cl)c1.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea?
The InChIKey is LYOSQXBKWPWGNS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15ClN8O2/c1-10(28-2)15-11(6-19)7-20-9-14(15)25-17(27)24-12-5-13(18)16(21-8-12)26-22-3-4-23-26/h3-5,7-10H,1-2H3,(H2,24,25,27)/t10-/m0/s1.
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea has a molecular weight of 398.81 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea is sourced from PubChem (CID 155708210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).