CID 134794640

C18H18N4O3S — CID 134794640

IUPAC—
SMILESCOc1ccc(-c2nnc3n2CCN([S+](=O)([O-])c2ccccc2)C3)cc1
InChIInChI=1S/C18H18N4O3S/c1-25-15-9-7-14(8-10-15)18-20-19-17-13-21(11-12-22(17)18)26(23,24)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3
InChIKeyRTSDMBDDLADIHV-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.37
Rot. Bonds4

About CID 134794640

CID 134794640 (PubChem CID 134794640) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol.

Molecular Properties

Compound NameCID 134794640
PubChem CID134794640
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name—
SMILESCOc1ccc(-c2nnc3n2CCN([S+](=O)([O-])c2ccccc2)C3)cc1
InChIInChI=1S/C18H18N4O3S/c1-25-15-9-7-14(8-10-15)18-20-19-17-13-21(11-12-22(17)18)26(23,24)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3
InChIKeyRTSDMBDDLADIHV-UHFFFAOYSA-N
XLogP2.37
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-benzhydryl-3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 168958103
2-(4-methoxyphenyl)-1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 134792511
CID 134793184
CID 134793184
3-(4-methoxyphenyl)-7-[(5-methylfuran-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53193651
N-cyclopentyl-3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 134792457
N-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 134795446
N-[4-[7-(4-methoxybenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]acetamide
CID 134801583
3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ol
CID 117151802
CID 134791539
CID 134791539
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
1-(4-methoxyphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
CID 7566183
4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol
CID 126463339

Frequently Asked Questions

What is the IUPAC name of CID 134794640?
The IUPAC name of CID 134794640 (CID 134794640) is not available.
What is the SMILES notation for CID 134794640?
The canonical SMILES for CID 134794640 is COc1ccc(-c2nnc3n2CCN([S+](=O)([O-])c2ccccc2)C3)cc1.
What is the InChIKey of CID 134794640?
The InChIKey is RTSDMBDDLADIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-25-15-9-7-14(8-10-15)18-20-19-17-13-21(11-12-22(17)18)26(23,24)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3.
What are the key properties of CID 134794640?
CID 134794640 has a molecular weight of 370.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134794640 is sourced from PubChem (CID 134794640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).