1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea

C15H25N5O2 — CID 97055232

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea
SMILESCc1nnc2n1CCC[C@@H]2NC(=O)N(C)CCOCC1CC1
InChIInChI=1S/C15H25N5O2/c1-11-17-18-14-13(4-3-7-20(11)14)16-15(21)19(2)8-9-22-10-12-5-6-12/h12-13H,3-10H2,1-2H3,(H,16,21)/t13-/m0/s1
InChIKeyCDIOOOUKQDJRAG-ZDUSSCGKSA-N
MW307.40 g/mol
LogP1.49
Rot. Bonds6

About 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea

1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea (PubChem CID 97055232) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea
PubChem CID97055232
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea
SMILESCc1nnc2n1CCC[C@@H]2NC(=O)N(C)CCOCC1CC1
InChIInChI=1S/C15H25N5O2/c1-11-17-18-14-13(4-3-7-20(11)14)16-15(21)19(2)8-9-22-10-12-5-6-12/h12-13H,3-10H2,1-2H3,(H,16,21)/t13-/m0/s1
InChIKeyCDIOOOUKQDJRAG-ZDUSSCGKSA-N
XLogP1.49
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea (CID 97055232) is 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea is Cc1nnc2n1CCC[C@@H]2NC(=O)N(C)CCOCC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea?
The InChIKey is CDIOOOUKQDJRAG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-11-17-18-14-13(4-3-7-20(11)14)16-15(21)19(2)8-9-22-10-12-5-6-12/h12-13H,3-10H2,1-2H3,(H,16,21)/t13-/m0/s1.
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea?
1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea has a molecular weight of 307.40 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea is sourced from PubChem (CID 97055232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).