[3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol

C19H20Cl2N4O2 — CID 42603357

IUPAC[3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol
SMILESCc1c(CNc2cc(CO)cc(CO)c2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N4O2/c1-12-19(8-22-16-5-14(10-26)4-15(6-16)11-27)23-24-25(12)9-13-2-3-17(20)18(21)7-13/h2-7,22,26-27H,8-11H2,1H3
InChIKeyKTSSWNFCWAHFBZ-UHFFFAOYSA-N
MW407.30 g/mol
LogP3.54
Rot. Bonds7

About [3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol

[3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol (PubChem CID 42603357) has the molecular formula C19H20Cl2N4O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is [3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol
PubChem CID42603357
Molecular FormulaC19H20Cl2N4O2
Molecular Weight407.30 g/mol
Exact Mass406.10
IUPAC Name[3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol
SMILESCc1c(CNc2cc(CO)cc(CO)c2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N4O2/c1-12-19(8-22-16-5-14(10-26)4-15(6-16)11-27)23-24-25(12)9-13-2-3-17(20)18(21)7-13/h2-7,22,26-27H,8-11H2,1H3
InChIKeyKTSSWNFCWAHFBZ-UHFFFAOYSA-N
XLogP3.54
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol?
The IUPAC name of [3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol (CID 42603357) is [3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for [3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for [3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol is Cc1c(CNc2cc(CO)cc(CO)c2)nnn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol?
The InChIKey is KTSSWNFCWAHFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2/c1-12-19(8-22-16-5-14(10-26)4-15(6-16)11-27)23-24-25(12)9-13-2-3-17(20)18(21)7-13/h2-7,22,26-27H,8-11H2,1H3.
What are the key properties of [3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol?
[3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol has a molecular weight of 407.30 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 42603357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).